N-Acetyl-DL-penicillamine N-Acetyl-DL-penicillamine

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:59-53-0

MDL number:MFCD00004855

EINECS number:200-434-2

RTECS number:YV9380000

BRN number:2327356

PubChem ID:None

Physical property data

1. Properties: Crystalline, easy to deliquesce.

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

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

4. Melting point (ºC): 185-190

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): Undetermined Determined

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

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

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: Soluble in water.

Toxicological data

1. Acute toxicity: rat oral LD50: >956mg/kg; mouse intraperitoneal LD50: 400mg/kg

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 47.48

2. Molar volume (cm³/mol): 159.1

3. Isotonic specific volume (90.2K ): 409.8

4. Surface tension (dyne/cm): 43.9

5. Polarizability (10^-24cm³): 18.82

Compute chemical data

1. Reference value for calculation of hydrophobic parameters (XlogP): 0.7

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 3

p>

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: 2

6. Topological molecular polar surface area (TPSA): 69.2

7. Number of heavy atoms: 12

8. Surface charge: -1

9. Complexity: 197

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 1

12. The number of uncertain atomic stereocenters: 0

13. The number of determined chemical bond stereocenters: 0

14. The number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None yet

Storage method

Seal with argon and store in a dry place at 4℃

Synthesis method

None yet

Purpose

Biochemical research.