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| CAS No.: | 19547-89-8 |
|---|---|
| Name: | S,N-Diacetylcysteine monoethyl ester |
| Molecular Structure: | |
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| Formula: | C9H15NO4S |
| Molecular Weight: | 233.288 |
| Synonyms: | Cysteine,N-acetyl-, ethyl ester, acetate (ester), L- (8CI);L-Cysteine, N-acetyl-, ethylester, acetate (ester) (9CI);Acetic acid, thio-, S-ester withN-acetyl-L-cysteine ethyl ester (8CI);N,S-Diacetyl-L-cysteine ethyl ester;N,S-Diacetylcysteine ethyl ester;L-Cysteine,N,S-diacetyl-, ethyl ester; |
| Density: | 1.178 g/cm3 |
| Boiling Point: | 390.033 °C at 760 mmHg |
| Flash Point: | 189.685 °C |
| Safety: | Moderately toxic by intravenous route. When heated to decomposition it emits toxic vapors of NOx and SOx. |
| PSA: | 97.77000 |
| LogP: | 0.72480 |
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Chemistry
The molecular structure of S,N-Diacetylcysteine monoethyl ester (CAS NO.19547-89-8):
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IUPAC Name: Ethyl (2R)-2-acetamido-3-acetylsulfanylpropanoate
Molecular Weight: 233.2847 g/mol
Molecular Formula: C9H15NO4S
Density: 1.178 g/cm3
Boiling Point: 390.033 °C at 760 mmHg
Flash Point: 189.685 °C
Index of Refraction: 1.489
Molar Refractivity: 57.129 cm3
Molar Volume: 197.98 cm3
Surface Tension: 41.033 dyne/cm
Enthalpy of Vaporization: 63.945 kJ/mol
XLogP3-AA: 0.3
H-Bond Donor: 1
H-Bond Acceptor: 4
Rotatable Bond Count: 7
Tautomer Count: 2
Exact Mass: 233.072179
MonoIsotopic Mass: 233.072179
Topological Polar Surface Area: 72.5
Heavy Atom Count: 15
Canonical SMILES: CCOC(=O)C(CSC(=O)C)NC(=O)C
Isomeric SMILES: CCOC(=O)[C@H](CSC(=O)C)NC(=O)C
InChI: InChI=1S/C9H15NO4S/c1-4-14-9(13)8(10-6(2)11)5-15-7(3)12/h8H,4-5H2,1-3H3,(H,10,11)/t8-/m0/s1
InChIKey: QKVURBLPSBAOFS-QMMMGPOBSA-N
Toxicity Data With Reference
| 1. | ivn-rat TDLo:1167 mg/kg | JPETAB Journal of Pharmacology and Experimental Therapeutics. 294 (2000),155. |
Safety Profile
Moderately toxic by intravenous route. When heated to decomposition it emits toxic vapors of NOx and SOx.
Specification
S,N-Diacetylcysteine monoethyl ester (CAS NO.19547-89-8) is also named as N,S-Diacetylcysteine ethyl ester ; L-Cysteine, N-acetyl-, ethyl ester, acetate (ester) ; cysteine, N,S-diacetyl-, ethyl ester .