Structural formula
| Business number | 015K |
|---|---|
| Molecular formula | C5H11NO2S |
| Molecular weight | 149.21 |
| label |
β,β-Dimethyl-DL-cysteine, DL-2-Amino-3-mercapto-3-methylbutanoic acid |
Numbering system
CAS number:52-66-4
MDL number:MFCD00004856
EINECS number:200-147-2
RTECS number:YV9445000
BRN number:2039817
PubChem number:24898596
Physical property data
1. Properties: White to off-white crystalline powder
2. Density (g/mL, 25/4℃): Undetermined
3. Relative vapor density (g /mL, air=1): Undetermined
4. Melting point (oC): 208-212
5. Boiling point (oC, normal pressure): Undetermined
6. Boiling point (oC, 5.2kPa): 169℃ (756mmHg)
7. Refractive index: 1.5310
8. Flash point (oC): 73
9. Specific rotation (o, C=1, sodium hydroxide): -1~1
10. Autoignition point or ignition temperature (oC): Undetermined
11. Vapor pressure (kPa, 25oC): 1.68mPa
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. Oil and water (polymer) Log value of the partition coefficient (alcohol/water): Undetermined
17. Explosion upper limit (%, V/V): Undetermined
18. Explosion lower limit (%, V/V ): Undetermined
19. Solubility: Undetermined.
Toxicological data
1. Acute toxicity: rat oral LD50: 365mg/kg; rat intravenous LD50: 209mg/kg; mouse intraperitoneal LD50: 358mg/kg
Ecological data
None yet
Molecular structure data
1. Molar refractive index: 38.13
2. Molar volume (cm3/mol): 123.8
3. Isotonic specific volume (90.2K ): 326.2
4. Surface tension (dyne/cm): 48.1
5. Polarizability (10-24cm3): 15.11
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): None
2. Number of hydrogen bond donors: 3
3. Number of hydrogen bond acceptors: 4
4. Number of rotatable chemical bonds: 2
5. Number of tautomers: none
6. Topological molecule polar surface area 64.3
7. Number of heavy atoms: 9
8. Surface charge: 0
9. Complexity: 124
10. Number of isotope atoms: 0
11. Determine the number of atomic stereocenters: 0
12. Uncertain number of atomic stereocenters: 1
13. Determine the number of chemical bond stereocenters.Quantity: 0
14. Number of uncertain chemical bond stereocenters: 0
15. Number of covalent bond units: 1
Properties and stability
None yet
Storage method
This product should be sealed and stored dry at 4°C.
Synthesis method
None yet
Purpose
Biochemical research. Used as a copper ion chelator in Wilson’s disease. Antirheumatic drugs.
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