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histamine

5月 6th, 2024 News

Histamine structural formula

Structural formula

Physical competition number 014W
Molecular formula C5H9N3
Molecular weight 111.15
label

1H-imidazole-4-ethylamine,

2-Imidazoleethylamine,

histamine,

Beta-aminoethylimidazole,

Beta-aminoethylglyoxaline,

histamine,

ergotamine,

2-Imidazol-4-ylethylamine,

Eramine,

Histamine, Free Base,

1H-Imidazole-4-ethanamine (9CI),

Histamine (8CI)

Numbering system

CAS number:51-45-6

MDL number:MFCD00005210

EINECS number:200-100-6

RTECS number:MS1050000

BRN number:2012

PubChem number:24895783

Physical property data

1. Properties: White needle-like crystals. Sensitive to air. Hygroscopic.

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): Undetermined

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

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

12. Saturation Vapor pressure (kPa, 60ºC): 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: Easily soluble in water, ethanol and hot chloroform , slightly soluble in ether.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 31.86

2. Molar volume (cm3/mol): 97.4

3. Isotonic specific volume (90.2K ): 266.6

4. Surface tension (dyne/cm)???56.0

5. Polarizability (10-24cm3): 12.63

Compute chemical data

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

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: 2

6. Topological molecule polar surface area 54.7

7. Number of heavy atoms: 8

8. Surface charge: 0

9. Complexity: 64.7

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

Seal and store in a cool place away from light.

Synthesis method

Can be produced by decarboxylation of histidine.

Purpose

It can cause smooth muscle spasm, capillary dilation, and increased permeability. In allergic diseases, there may be a release of histamine or similar substances in the body. In medical treatment, it is mainly used to promote gastric acid secretion to check the secretory function of the stomach.

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Benzothiazole

5月 6th, 2024 News

Benzothiazole structural formula

Structural formula

Physical competition number 028Q
Molecular formula C7H5NS
Molecular weight 135.19
label

benzothiazole,

1,3-Thiazaindene,

metaazathione,

Benzothiazole,

1-thia-3-azaindene,

benzosulfonazole

Numbering system

CAS number:95-16-9

MDL number:MFCD00005775

EINECS number:202-396-2

RTECS number:DL0875000

BRN number:109468

PubChem number:24846538

Physical property data

1. Properties: slightly yellow liquid. Smells like quinoline. Can evaporate with water vapor.

2. Density (g/mL, 25/4?): 1.246

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

4. Melting point (ºC): Undetermined

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

6. Boiling point (ºC, 101.99kPa): 227- 228

7. Refractive index: 1.6379

8. Flash point (ºC): >110

9. Specific 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. 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: Easily soluble in ethanol and carbon disulfide, slightly soluble in water. With neutral reaction.

Toxicological data

1. Skin/eye irritation

Standard Draize test: rabbit, skin contact: 500?L/24H, severity of reaction: mild.

Standard Draize test: rabbit, eye contact: 100?L/24H, severity of reaction: mild.

2. Acute toxicity: Rat oral LD50: 380mg/kg; Rat inhalation LC50: >1400mg/m3/6H; Rat intraperitoneal LD50: 1mg /kg; rat intravenous LD50: 200mg/kg; mouse oral LD50: 900mg/kg; mouse intraperitoneal LD50: 100mg/kg; mouse intravenous LD50: 95mg/kg; mouse LD50: 310mg/kg ; Cat intravenous LDLo: 100mg/kg; rabbit skin contact LDLo: 200mg/kg;

Ecological data

Slightly harmful to water.

Molecular structure data

1. Molar refractive index: 40.57

2. Molar volume (cm3/mol): 106.2

3. Isotonic specific volume (90.2K ): 288.4

4. Surface tension (dyne/cm): 54.2

5. Polarizability (10-24cm3): 16.08

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: 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: 9

8. Surface charge: 0

9. Complexity: 105

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

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

Organic Synthesis. Rubber accelerator. Photographic materials. ?

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Benzothiophene

5月 6th, 2024 News

Benzothiophene structural formula

Structural formula

Physical competition number 028P
Molecular formula C8H6S
Molecular weight 134.20
label

benzothiophene,

thioindene,

benzo[b]thiophene,

thianaphthene,

Thianaphthene,

Thionaphthene

Numbering system

CAS number:95-15-8

MDL number:MFCD00005864

EINECS number:202-395-7

RTECS number:None

BRN number:80580

PubChem number:24847823

Physical property data

1. Properties: White leaf-shaped crystals. Has a naphthalene-like odor. Can evaporate with water vapor.

2. Density (g/mL, 25/4?): 1.1484

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

4. Melting point (ºC): 32

5. Boiling point (ºC, normal pressure): 221

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

p>

7. Refractive index: 1.6374

8. Flash point (ºC): Undetermined

9. Specific 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 .                                                                                                                                                                                                                              . ): Undetermined

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

p>

19. Solubility: Easily soluble in ethanol, soluble in ether, acetone and general organic solvents, insoluble in water. It turns cherry red when dissolved in concentrated sulfuric acid and disappears after heating.

Toxicological data

1. Acute toxicity: Rat oral LD50: 1700mg/kg

Rabbit transdermal LD5O: >2000mg/kg

Ecological data

This substance is harmful to the environment, and special attention should be paid to the pollution of water bodies.

Molecular structure data

1. Molar refractive index: 42.47

2. Molar volume (cm3/mol): 113.0

3. Isotonic specific volume (90.2K ): 294.2

4. Surface tension (dyne/cm): 45.9

5. Polarizability (10-24cm3): 16.84

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: 1

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 28.2

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 101

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

It turns cherry red when dissolved in concentrated sulfuric acid and disappears after heating. Sulfonation reaction easily occurs. It turns light brown when exposed to light and air. 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

In industry, it is mainly extracted from crude naphthalene. It can also be synthesized from styrene or ethylbenzene and hydrogen sulfide or produced by the condensation of thiophene and benzene rings.

Purpose

Manufacture of medicines and sulfur indigo. ?

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