PU Technology – Page 66

N-cyclohexyl-2-benzothiazole sulfenic acid amide

Structural formula

Physical competition number	0290
Molecular formula	C13H16N2S2
Molecular weight	264.41
label	Accelerator CM CBS, Accelerator CM CBS, accelerator, Catalysts and auxiliaries

Numbering system

CAS number:95-33-0

MDL number:MFCD00022872

EINECS number:202-411-2

RTECS number:DL6250000

BRN number:None

PubChem ID:None

Physical property data

1. Properties: white or light gray powder.

2. Relative density (g/mL, 20℃): 1.27-1.30

3. Relative vapor density (g/mL, air=1): Undetermined

4. Melting point (ºC): 90-108

5. Boiling point (ºC, normal pressure): Undetermined

6. Boiling point (ºC, KPa): Undetermined Determined

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (mmHg, ºC): Undetermined

12. Saturation Vapor pressure (kPa, ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) partition coefficient: Undetermined

17. Explosion upper limit (% , V/V): Undetermined

18. Lower explosion limit (%, V/V): Undetermined

19. Solubility: soluble in benzene; methylene chloride; tetracycline Carbon chloride; ethyl acetate; acetone, slightly soluble in ethanol and gasoline, insoluble in water.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 77.63

2. Molar volume (cm³/mol): 208.9

3. Isotonic specific volume (90.2K ): 578.4

4. Surface tension (dyne/cm): 58.6

5. Polarizability (10-24cm3): 30.77

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 4.4

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: none

6. Topological molecule polar surface area 78.5

7. Number of heavy atoms: 17

8. Surface charge: 0

9. Complexity: 244

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14.NoThe number of stereocenters of certain chemical bonds: 0

15. The number of covalent bond units: 1

Properties and stability

1. Soluble in benzene, methylene chloride, carbon tetrachloride, ethyl acetate, acetone, slightly soluble in ethanol and gasoline, insoluble in water. It can gradually decompose when exposed to heat for a long time.
2. This product has low toxicity.
3. It can gradually decompose when exposed to heat for a long time.

Storage method

Store in a cool, dry and ventilated place, protected from moisture, fire and sun. Storage period is 6 months. It may clump easily during long-term storage, but it does not affect use.

Synthesis method

It is obtained by the reaction of accelerator M (2-thiol benzothiazole) and cyclohexylamine. Mix accelerator M and cyclohexylamine aqueous solution, add sodium hypochlorite dropwise under stirring to oxidize to obtain a crude product, separate the solid material, wash it with water until neutral, and dry it below 75°C to obtain the finished product.

Purpose

Mainly used in tires, rubber shoes, rubber hoses, tapes, cables, general industrial products, etc.

atropine

Structural formula

Physical competition number	0150
Molecular formula	C9H23NO3
Molecular weight	289.37
label	(8-Methyl-8-azabicyclo[3.2.1]oct-3-yl) 3-hydroxy-2-phenyl-propionate, belladonnaine, Solanine, m-methoxybenzaldehyde, 3-Methoxybenzaldehyde, Solanin, solanine, Eggplant spirit, Hyoscyamine, Tropine tropate, endo-(±)-α-(Hydroxymethyl)benzeneacetic acid 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester

Numbering system

CAS number:51-55-8

MDL number:MFCD00022622

EINECS number:200-104-8

RTECS number:CK0700000

BRN number:91260

PubChem number:24890401

Physical property data

1. Properties: White needle-like crystals. Sensitive to light and air. Sublime at 93-110℃ in high vacuum. 2. Density (g/mL, 25/4℃): Not determined

3. Relative vapor density (g/mL, air=1): Not determined

4. Melting point (ºC): 2855. Boiling point (ºC, normal pressure): Undetermined

6. Boiling point (ºC, 5.2kPa): Undetermined

7. Refractive index: Undetermined

8. Flash point ( ºC): Undetermined

9. Specific optical rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (kPa, 25ºC): Undetermined

12. Saturated vapor pressure (kPa, 60ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Oil and water (octanol/ Log value of the distribution coefficient (water): Undetermined

17. Explosion upper limit (%, V/V): Undetermined

18. Explosion lower limit (%, V/V): Undetermined

19. Solubility: 1g is soluble in 455ml water, 90ml 80℃ water, 2ml ethanol, 1.2ml 60℃ ethanol, 27ml glycerol, 25ml ether and 1ml chloroform, also soluble in benzene and dilute acid. The pH of a 0.0015mol/L solution is 10.0

Toxicological data

1. Acute toxicity: Rat oral LD50: 500mg/kg

Mouse oral LD50: 75mg/kg

Ecological data

1. Other harmful effects: This substance may be harmful to the environment, and special attention should be paid to water bodies.

Molecular structure data

1. MooreEmissivity: 80.78

2. Molar volume (cm³/mol): 242.4

3. Isotonic specific volume (90.2K): 646.1

4. Surface tension (dyne/cm): 50.4

5. Polarizability (10-24cm3): 32.02

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 1.8

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 5

5. Number of tautomers:

6. Topological molecular polar surface area (TPSA): 49.8

7. Number of heavy atoms: 21

8. Surface charge: 0

9. Complexity: 353

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 2

12. Uncertain number of atomic stereocenters: 1

13. Determine the number of chemical bond stereocenters Number: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Stable under normal temperature and pressure

Avoid light, open flame, and high temperature

Storage method

Filled with argon, sealed at 0 degrees Celsius, and stored in a dry place away from light.

Synthesis method

Hyoscyamine (L-body) is extracted from belladonna leaves, and then refined through racemization and recrystallization. It can also be obtained artificially.

Purpose

Atropine is a parasympathetic nerve inhibitor that can be used as an eye dilator and laxative; it can relieve hay fever, cold nasal obstruction and intestinal spasm; it can be used to treat nocturia in children, and is sometimes used to relieve ureteral and bile duct spasm; and It can be used to treat poisoning caused by organophosphorus. As an anticholinergic drug, atropine’s various pharmacological effects are not conducive to its clinical application. Some substitutes with specific effects have been synthesized, such as homatropine as a pupil dilator. Atropine is highly toxic and can cause blurred vision, stasis of secretion, vasodilation, high fever, excitement, agitation and delirium when the dose is too high. It is an antagonist of morphine, pilocarpine, physostigmine, etc.

Biochemical research. A reagent for assaying gold.

2-(4-morpholinodithio)benzothiazole

Structural formula

Physical competition number	028Z
Molecular formula	C11H12N2OS3
Molecular weight	284.35
label	accelerator MDB, Accelerator DS, Accelerator MDB, promoter DS, Vulcanizing agent

Numbering system

CAS number:95-32-9

MDL number:MFCD00059033

EINECS number:202-410-7

RTECS number:DL5953000

BRN number:None

PubChem ID:None

Physical property data

1. Properties: Industrial product is light yellow powder

2. Relative density (g/mL, 20℃): 1.51

3. Relative vapor density (g/mL , air=1): Not determined

4. Melting point (ºC): 123-135

5. Boiling point (ºC, normal pressure): Not determined

6. Boiling point (ºC, KPa): Undetermined

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (mmHg,ºC): Undetermined Determined

12. Saturated vapor pressure (kPa, ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical Temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) partition coefficient: Undetermined

17. Explosion upper limit (%, V/V): Undetermined

18. Explosion lower limit (%, V/V): Undetermined

19. Dissolution Properties: Soluble in chloroform, slightly soluble in carbon disulfide and acetone, insoluble in benzene, petroleum ether, ethanol and water.

Toxicological data

Acute toxicity: Mouse oral LD50: 3mg/kg

Ecological data

Slightly harmful to water bodies.

Molecular structure data

1. Molar refractive index: 78.38

2. Molar volume (cm³/mol): 194.7

3. Isotonic specific volume (90.2K ): 571.2

4. Surface tension (dyne/cm): 74.0

5. Dielectric constant (F/m):

6. Dipole Distance (D):

7, Polarizability (10^-24cm³): 31.07

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 3.1

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 6

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: none

6. Topological molecule polar surface area 104

7. Number of heavy atoms: 17

8. Surface charge: 0

9. Complexity: 251

10. Number of isotope atoms: 0

11. Determine the atomic stereocenter Quantity: 0

12. Uncertain number of stereocenters of atoms: 0

13. Determined number of stereocenters of chemical bonds: 0

14. Uncertain chemical bonds Number of stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. Soluble in chloroform, slightly soluble in carbon disulfide and acetone, insoluble in benzene, petroleum ether, ethanol and water.
2. This product is non-toxic.

Storage method

Store at low temperature and dry place

Synthesis method

1. The accelerator MDB is prepared by reacting the accelerator M with morpholine and sulfur monochloride;

2. Heat 36g accelerator M, 36g morpholine, 7g sulfur and 100ml isopropyl alcohol to 65-70°C, then slowly heat the mixture Slowly treat with 120ml of 1.5mol sodium hypochlorite, and then stir at 55-65°C for 0.5h. After washing, the product is added to the accelerator MDB.

3. Add 100ml ethanol solution ( (containing 20.5g of dimorpholine monosulfide) was mixed and reacted with another 100ml ethanol solution containing 17g of accelerator M. After 5 hours, the reactant was cooled and filtered to obtain the accelerator MDB.

4. Add the accelerator NOBS26g, 3.2g of sulfur, 150ml of ethanol and 8.5g of morpholine were refluxed together for 2 hours. After the reactants were cooled and filtered, the accelerator MDB was obtained.

5. Combine morpholine monosulfide , accelerator DM, refluxed with morpholine and methanol. After 1 hour, the reactant was cooled and filtered to obtain MDB.

Purpose

This product is used as a post-effect vulcanization accelerator for rubber and can also be used as a vulcanizing agent. When used as an accelerator, its performance in natural rubber is similar to that of the accelerator CZ (N-cyclohexyl-2-benzothiazole sulfenamide), but the delay is slightly greater. When used in 54.1 (W type) chloroprene rubber, it is equipped with the accelerator PZ (zinc dimethyldithiocarbamate), which can speed up the vulcanization speed, has good scorch performance, and has excellent physical properties of the product. When used in styrene-butadiene rubber, the scorch performance is poorer than the accelerator CZ. It can be combined with stearic acid to promote scorch and improve the tensile strength. When used as vulcanizing agent, it is advisable to add a small amount of thiuram or dithiocarbamate accelerator, which can increase the vulcanization speed and improve the aging resistance of the product. This product is easily dispersed in rubber and has almost no pollution. Mainly used in the manufacture of tires, inner tubes, rubber shoes, sponges, industrial products, etc. When used as a vulcanizing agent, the dosage is 2.5 to 5 parts, combined with about 1 part of accelerator PZ. When used as an accelerator, the general dosage is 0.4 to 1.5 parts.

N-tert-butyl-2-benzothiazole sulfinamide

Structural formula

Physical competition number	028Y
Molecular formula	C11H14N2S2
Molecular weight	238.38
label	accelerator NS, N-(1,1-dimethylethyl)-2-benzothiazole sulfinamide, N-tert-butyl-2-benzothiazole sulfenamide, accelerator TBBS, Accelerator NS, N-(1,1 – dimethyl-ethyl) -2 – benzothiazolyl Asia sulfonamide, N-tert-butyl-2-benzothiazolyl sulfenamide, accelerator TBBS, Slow-acting sulfenamide accelerator

Numbering system

CAS number:95-31-8

MDL number:MFCD00022873

EINECS number:202-409-1

RTECS number:DL6200000

BRN number:158370

PubChem ID:None

Physical property data

1. Properties: The industrial product is light yellow or tan powder.

2. Relative density (g/mL, 20℃): 1.26-1.32

3. Relative vapor density (g/mL, air=1): Undetermined

4. Melting point (ºC): 105-110

5. Boiling point (ºC, normal pressure): Undetermined

6. Boiling point (ºC, KPa): Undetermined Determined

7. Refractive index: Undetermined

8. Flash point (ºC): 165

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (mmHg, ºC): Undetermined

12. Saturated vapor Pressure (kPa, ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) distribution coefficient: Undetermined

17. Explosion upper limit (%, V/V): Undetermined

18. Lower explosion limit (%, V/V): Undetermined

19. Solubility: Easily soluble in benzene, methylene chloride, tetrahydrofuran Carbon chloride, ethyl acetate, acetone, ethanol, soluble in gasoline, insoluble in water, dilute acid, dilute alkali solution.

Toxicological data

1. Acute toxicity: Rat oral LDLo: 7940mg/kg; mouse abdominal LD50: 5mg/kg; mouse intravenous LD50: 180mg/kg; rabbit skin contact LD50: >7940mg/kg;

2. Mutagenicity

Mouse lymphocyte mutation: 40mg/L;

Rat embryonic morphological transformation: 35mg/L;

Ecological data

Slightly harmful to water.

Molecular structure data

1. Molar refractive index: 70.43

2. Molar volume (cm³/mol): 194.9

3. Isotonic specific volume (90.2K ): 526.1

4. Surface tension (dyne/cm): 53.0

5. Polarizability (10-24cm3): 27.92

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: none

6. Topological molecule polar surface area 78.5

7. Number of heavy atoms: 15

8. Surface charge: 0

9. Complexity: 215

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Avoid contact with oxides.

Storage method

Save sealed in a cool, dry place away from direct sunlight. Make sure the workspace has good ventilation. Keep sealed. Keep away from sources of fire and store away from oxidizing agents.

Synthesis method

By2-Thiobenzothiazole (acceleratorM) obtained by reacting sodium salt with tert-butylamine. to0.5molof13%AcceleratorM slowly added to the sodium salt solution0.75molTertiary butylamine, add after half an hour0.36molof25%Sulfuric acid solution, in45-50℃ reaction0.5h. Again2h<span style="font-family:宋体;FONT-SIZE 0.6mol15%Sodium hypochlorite. After the reaction, cool, filter and wash, 50 Products dried below ℃.

Purpose

Can be used for the after-effects of reclaimed rubber of natural rubber, butadiene rubber, isoprene rubber, styrene-butadiene rubber and natural rubber Sex enhancer. This product has the advantages of excellent scorch resistance and short vulcanization time, that is, there is no danger of scorch at the operating temperature, but it has a strong promotion effect at the vulcanization temperature, especially in natural rubber, which has greater aftereffects. This product requires zinc oxide and stearic acid, and can also be activated by thiuram, dithiocarbamates, aldehydeamines, guanidine accelerators and acidic substances. This product has slight contamination and almost no discoloration. It can be used to make light-colored or bright-colored rubber products, mainly used to make tires, rubber shoes, hoses, tapes, cables and general industrial products.

4-hydroxy-2-mercapto-6-propylpyrimidine

Structural formula

Physical competition number	014Z
Molecular formula	C7H10N2OS
Molecular weight	170.23
label	propylthiouracil, 6-propyl-2-thio-2,3-dihydro-4(1H)-pyrimidinone, propylthiouracil, 6-propyl-2-thiouracil, 4-Hydroxy-2-mercapto-6-propylpyrimidine

Numbering system

CAS number:51-52-5

MDL number:MFCD00006041

EINECS number:200-103-2

RTECS number:YR1400000

BRN number:130039

PubChem number:24898446

Physical property data

1. Properties: White crystalline powder. Bitter taste.

2. Density (g/mL, 25/4℃): Undetermined

3. Relative vapor density (g/mL, air=1): Undetermined

4. Melting point (ºC): 218-221

5. Boiling point (ºC, normal pressure): Undetermined

6. Boiling point (ºC, 5.2kPa): Undetermined

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): [ α]₅₄₆²¹+2.97° (0.74g dissolved in 6g 0.5mol/L sodium hydroxide + 14g ethanol)

10. Autoignition point or Ignition temperature (ºC): Not determined

11. Vapor pressure (kPa, 25ºC): Not determined

12. Saturated vapor pressure (kPa, 60ºC): Not determined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined Determined

16. Log value of oil-water (octanol/water) partition coefficient: Undetermined

17. Explosion upper limit (%, V/V): Undetermined

18. Lower explosion limit (%, V/V): Undetermined

19. Solubility: Very slightly soluble in water, slightly soluble in ethanol, ether, and chloroform. Easily soluble in ammonia test solution and sodium hydroxide solution.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 46.67

2. Molar volume (cm³/mol): 136.2

3. Isotonic specific volume (90.2K ): 375.4

4. Surface tension (dyne/cm): 57.6

5. Polarizability (10-24cm3): 18.50

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 0.8

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: 17

6. Topological molecule polar surface area 73.2

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 223

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determined number of chemical bond stereocenters: 0

14. Uncertain chemical bond stereocenters Number of centers: 0

15. Number of covalent bond units: 1

Properties and stability

Use with caution by pregnant and lactating women. It should not be used in patients with nodular goiter combined with hyperthyroidism or thyroid cancer. Care must be taken when using sulfonamides, para-aminosalicylic acid, phenylbutazone, vitamin B₁₂, tolasulin, sulfonylureas, barbiturates, etc. in combination. Avoid taking iodine before taking it.

Storage method

This product should be sealed and stored in a cool, dry place.

Synthesis method

It is obtained by the condensation of β-oxohexanoic acid ester and thiourea. It is also obtained by the condensation of butyryl ethyl acetate and thiourea.

Purpose

Antithyroid drugs. Used to combat hyperthyroidism, toxic goiter, or in preparation for thyroid surgery. Biochemical research.

Diethyldithiocarbamic acid-2-benzothiazole ester

Structural formula

Physical competition number	028X
Molecular formula	C12H14N2S3
Molecular weight	282.45
label	Diethyldithiocarbamic Acid 2-Benzothiazolyl Ester, N,N-Diethylthiocarbamoyl-2-benzothiazolyl Sulfide

Numbering system

CAS number:95-30-7

MDL number:MFCD00059887

EINECS number:202-408-6

RTECS number:EZ4950000

BRN number:None

PubChem ID:None

Physical property data

None

Toxicological data

1. Acute toxicity: rat oral LD50: 6mg/kg; rabbit oral LD50: 2700mg/kg;

Ecological data

None

Molecular structure data

1. Molar refractive index: 82.40

2. Molar volume (cm³/mol): 214.8

3. Isotonic specific volume (90.2K ): 614.6

4. Surface tension (dyne/cm): 66.9

5. Polarizability (10-24cm3): 32.66

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 4

5. Number of tautomers: none

6. Topological molecule polar surface area 102

7. Number of heavy atoms: 17

8. Surface charge: 0

9. Complexity: 269

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

None

Synthesis method

None

Purpose

None

D-Thyroxine

Structural formula

Physical competition number	014Y
Molecular formula	C15H11I4NO4
Molecular weight	776.87
label	O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-D-tyrosine, dextrothyroxine, 3,3′,5,5′-Tetraiodo-D-thyronine, 3-[4-(4-Hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-D-alanine

Numbering system

CAS number:51-49-0

MDL number:MFCD00063056

EINECS number:200-102-7

RTECS number:None

BRN number:2954910

PubChem ID:None

Physical property data

1. Properties: crystalline.

2. Density (g/mL, 25/4℃): Undetermined

3. Relative vapor density (g/mL, air=1): Undetermined

4. Melting point (ºC): Not determined

5. Boiling point (ºC, normal pressure): Not determined

6. Boiling point (ºC, 5.2kPa): Not determined Determined

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): [α ]₅₄₆²¹+2.97° (0.74g dissolved in 6g 0.5mol/L sodium hydroxide + 14g ethanol)

10. Autoignition point or ignition Combustion temperature (ºC): Undetermined

11. Vapor pressure (kPa, 25ºC): Undetermined

12. Saturated vapor pressure (kPa, 60ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Logarithmic value of oil-water (octanol/water) partition coefficient: Undetermined

17. Explosion upper limit (%, V/V): Undetermined

18. Lower explosion limit (%, V/V): Undetermined

19. Solubility: Undetermined

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 125.44

2. Molar volume (cm³/mol): 294.7

3. Isotonic specific volume (90.2K ): 880.4

4. Surface tension (dyne/cm): 79.6

5. Polarizability (10-24cm3): 49.73

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2.4

2. Number of hydrogen bond donors: 3

3. Number of hydrogen bond acceptors: 5

4. Number of rotatable chemical bonds: 5

5. Number of tautomers: 2

6. Topological molecule polar surface area 92.8

7. Number of heavy atoms: 24

8. Surface charge: 0

9. Complexity: 420

10.�Number of �� isotope atoms: 0

11. Determined number of atomic stereocenters: 1

12. Uncertain number of atomic stereocenters: 0

13. Determined number of stereocenters of chemical bonds: 0

14. Uncertain number of stereocenters of chemical bonds: 0

15. Number of covalent bond units: 1

Properties and stability

Sensitive to light. Decomposes at 237°C. The physiological activity of D-thyroxine is very low.

Storage method

Should be sealed with argon and stored in a cool, dry place away from light

Synthesis method

Can be extracted from animal thyroid glands. It can be prepared from 3,5-diiodo-L-tyrosine.

Purpose

Biochemical research.

L-thyroxine

Structural formula

Physical competition number	014X
Molecular formula	C15H11I4NO4
Molecular weight	776.87
label	2-Thyroxine, O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-L-tyrosine, D-alpha-tocopherol, levothyroxine, 3,5,3′,5′-Tetraiodothyronine, 3,3′,5,5′-Tetraiodo-L-thyronine

Numbering system

CAS number:51-48-9

MDL number:MFCD00002595

EINECS number:200-101-1

RTECS number:YP2833500

BRN number:2228515

PubChem ID:None

Physical property data

1. Properties: white crystal.

2. Density (g/mL, 25/4℃): Undetermined

3. Relative vapor density (g/mL, air=1): Dissolved in alkali solution, Insoluble in water, ethanol and ether

4. Melting point (ºC): 235

5. Boiling point (ºC, normal pressure): Undetermined

6. Boiling point (ºC, 5.2kPa): Not determined

7. Refractive index: Not determined

8. Flash point (ºC): Not determined

9. Specific rotation (º): -4.45 (546nm) (EtOH/NaOH)

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure ( kPa, 25ºC): Undetermined

12. Saturated vapor pressure (kPa, 60ºC):

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) partition coefficient

17. Explosion upper limit (%, V/V): Undetermined

18. Explosion lower limit (%, V/V): Undetermined

19. Solubility:. Undetermined

Toxicological data

1. Acute toxicity: Oral TDLo for men: 63ug/kg; Oral TDLo for women: 400ug/kg/2D-I2. Other multi-dose toxicity: Rat subcutaneous TDLo: 2mg/kg/10D-I3. Reproductive toxicity: Female Rat oral TDLo: 26250ug/kg, conception takes 1-21 days; female rat oral TDLo: 1400ug/kg, conception takes 16-22 days; Female rat oral TDLo: 410ug/kg, conception takes 1-20 days; female Rat subcutaneous TDLo: 410ug/kg, conception occurs after 7-15 days;

Ecological data

None

Molecular structure data

1. Molar refractive index: 125.44

2. Molar volume (cm³/mol): 294.7

3. Isotonic specific volume (90.2K ��: 880.4

4. Surface tension (dyne/cm): 79.6

5. Polarizability (10-24cm3): 49.73

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2.4

2. Number of hydrogen bond donors: 3

3. Number of hydrogen bond acceptors: 5

4. Number of rotatable chemical bonds: 5

5. Number of tautomers: 2

6. Topological molecule polar surface area 92.8

7. Number of heavy atoms: 24

8. Surface charge: 0

9. Complexity: 420

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 1

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Stable under normal temperature and pressure

Avoid light, open flame, high temperature,

Storage method

Should be sealed with argon and stored in a cool, dry place away from light

Synthesis method

Can be extracted from animal thyroid glands. It can be prepared from 3,5-diiodo-L-tyrosine.

The formation of thyroxine goes through six processes: synthesis, storage, iodination, reabsorption, decomposition and release: 1. Follicular epithelial cells absorb amino acids from the blood and synthesize thyroid spheres in the rough endoplasmic reticulum. The precursor of the protein is then added with sugar in the Golgi complex and concentrated to form secretory granules, which are then discharged into the follicular cavity for storage by exocytosis. 2. Follicular epithelial cells can absorb I- from the blood, and I- is activated through the action of peroxidase. 3. The activated I- enters the follicular cavity and combines with thyroglobulin to form iodinated thyroglobulin. 4. Under the action of thyroid-stimulating hormone secreted by the adenohypophysis, follicular epithelial cells endocytose iodinated thyroglobulin in the follicular cavity and become glial vesicles. 5. Glial vesicles fuse with lysosomes, and iodinated thyroglobulin is decomposed by hydrolase to form a large amount of tetraiodothyronine (T4) and a small amount of triiodothyronine (T3), which is thyroxine. 6. T3 and T4 are released into the blood at the base of cells.

Purpose

Biochemical research; thyroxine drugs

2,5-Dimethylbenzothiazole

Structural formula

Physical competition number	028W
Molecular formula	C9H9NS
Molecular weight	163.24
label	2,5-dimethylbenzothiazole, 2,5-dimethyl-Benzothiazole

Numbering system

CAS number:95-26-1

MDL number:MFCD00005796

EINECS number:202-404-4

RTECS number:DL3675000

BRN number:116455

PubChem number:24846833

Physical property data

1. Properties: white or brown crystals.

2. Density (g/mL, 20℃): Undetermined

3. Relative vapor density (g/mL, air=1): Undetermined

4. Melting point (ºC): 36-40

5. Boiling point (ºC, normal pressure): Undetermined

6. Boiling point (ºC, KPa): Undetermined

7. Refractive index: Undetermined

8. Flash point (ºC): >110

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (mmHg, ºC): Undetermined

12. Saturated vapor pressure (kPa, ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) distribution coefficient: Undetermined

17. Explosion upper limit (%, V /V): Undetermined

18. Lower explosion limit (%, V/V): Undetermined

19. Solubility: Undetermined

Toxicological data

1. Skin/eye irritation

Standard Draize test: rabbit, skin contact: 20mg/24H, severity of reaction: moderate.

Standard Draize test: Rabbit, eye contact: 20mg/24H, severity of reaction: moderate.

2. Acute toxicity: Rat oral LD50: 957mg/kg;

Ecological data

Slightly harmful to water.

Molecular structure data

1. Molar refractive index: 50.22

2. Molar volume (cm³/mol): 138.8

3. Isotonic specific volume (90.2K ): 363.7

4. Surface tension (dyne/cm): 47.1

5. Polarizability (10-24cm3): 19.90

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 3.1

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 41.1

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 149

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain atomic stereocenterNumber of stereocenters: 0

13. Determined number of stereocenters of chemical bonds: 0

14. Uncertain number of stereocenters of chemical bonds: 0

15. Number of covalent bond units: 1

Properties and stability

Avoid contact with oxides.

Storage method

Stored sealed in a cool, dry place. Make sure the workspace has good ventilation. Keep sealed. Keep away from sources of fire and store away from oxidizing agents.

Synthesis method

None

Purpose

None

Chlorzoxazone

Structural formula

Physical competition number	028V
Molecular formula	C7H4ClNO2
Molecular weight	169.57
label	5-Chloro-2-benzoxazolone, Chlorzoxazone, 5-Chloro-2-benzoxazolone, 5-Chloro-2-benzoxazolone, 5-Chloro-2-hydroxybenzoxazole

Numbering system

CAS number:95-25-0

MDL number:MFCD00005717

EINECS number:202-403-9

RTECS number:DM5250000

BRN number:None

PubChem number:24277702

Physical property data

1. Properties: Crystal.

2. Density (g/mL, 20℃): Undetermined

3. Relative vapor density (g/mL, air=1): Undetermined

4. Melting point (ºC): 191～191.5

5. Boiling point (ºC, normal pressure): Undetermined

6. Boiling point (ºC, KPa): Undetermined

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (mmHg, ºC): Undetermined

12. Saturated vapor pressure (kPa, ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) distribution coefficient: Undetermined

17. Explosion upper limit (%, V /V): Undetermined

18. Lower explosion limit (%, V/V): Undetermined

19. Solubility: Easily soluble in ammonia, soluble in methanol, ethanol, Isopropyl alcohol, slightly soluble in water.

Toxicological data

1. Acute toxicity: rat oral LD50: 763mg/kg; rat intraperitoneal LD50: 150mg/kg; mouse oral LD50: 900mg/kg; mouse intraperitoneal LD50: 4400mg/kg; mouse Intraperitoneal LD50: 50mg/kg; Subcutaneous LD50 in mice: 170mg/kg; Oral LD50 in hamsters: 662mg/kg; Intraperitoneal LD50 in hamsters: 166mg/kg; Mammalian intraperitoneal LD50: 550mg/kg;

Ecological data

Slightly harmful to water.

Molecular structure data

1. Molar refractive index: 39.18

2. Molar volume (cm³/mol): 114.0

3. Isotonic specific volume (90.2K ): 303.2

4. Surface tension (dyne/cm): 50.0

5. Polarizability (10-24cm3): 15.53

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 2

6. Topological molecule polar surface area 38.3

7 .Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 185

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Avoid contact with oxides.

Storage method

Store sealed in a cool, dry place. Make sure the workspace has good ventilation. Keep sealed. Keep away from sources of fire and store away from oxidizing agents.

Synthesis method

It is prepared from 2-amino-5-chlorobenzoxazole.

Purpose

None