N-Acetyl-DL-penicillamine N-Acetyl-DL-penicillamine
Structural formula
| Business number | 01AK |
|---|---|
| Molecular formula | C7H13NO3S |
| Molecular weight | 191.25 |
| label |
N-acetyl-3-mercapto-D-valine, N-Acetyl-3-mercapto-DL-valine |
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
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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.