Structural formula

• Numbering system
• Physical property data
• Toxicological data
• Ecological data
• Molecular structure data
• Computing chemical data
• More
  • Properties and Stability
  • Storage method
  • Synthesis method
  • Purpose

Numbering system

CAS number:51-74-1

MDL number:MFCD00150816

EINECS number:24877940

RTECS number:NI5425000

BRN number:3744619

PubChem ID:None

Physical property data

1. Character: Colorless prismatic crystal Or white crystalline powder. Odorless.

2. Density (g/mL,25/4℃): Undetermined

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

4. Melting point (ºC): 140

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

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

7. Refractive index : Undetermined

8. Flashpoint (ºC): Undetermined

9. Specific optical 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. Oil and water (octanol/Logarithmic value of partition coefficient (water): undetermined

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

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

19. Solubility: Soluble in4Part of water, slightly soluble in ethanol, almost insoluble in ether. Aqueous solutions are acidic to litmus.

Toxicological data

1, acute toxicity: rat abdominal cavity LD50: 1781 mg/kg; rat intravenous LDLo: 900 mg/kg; mouse intravenous Oral LD50: 807mg/kg; mouse abdominal cavity LD50: 913 mg/kg;
Mouse vein LD50: 333mg/kg; Rabbit vein LD50: 2763ug/kg; rabbit parenteral LDLo: 1 mg /kg; Guinea pig vein LD50: 608ug/kg;
Guinea pig parenteral LD50: 746ug/kg;
2, Reproductive toxicity: parenteral in female miceTDLo: 62500ug/kg, 8 days after conception

Ecological data

None

Molecular structure data

None

Compute chemical data

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

2. Number of hydrogen bond donors: 8

3. Number of hydrogen bond acceptors: 10

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: 2

6. Topological molecular polar surface area (TPSA): 210

7. Number of heavy atoms: 18

8. Surface charge: 0

9. Complexity: 115

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. The number of uncertain atomic stereocenters: 0

13. Determine the number of stereocenters of chemical bonds: 0

14. Uncertain number of chemical bond stereocenters: 0

15. Number of covalent bond units: 3

Properties and stability

Hygroscopic. Stable in air, but deteriorated by light. Aqueous solutions are acidic to litmus.

Storage method

Should be sealed Store in a dry and dark place.

Synthesis method

None

Purpose

Biochemical studies, determination of substrates for histaminase.

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