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

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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.