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Basic Information
CAS No.: 64838-55-7
Name: (2S)-1-(3-Acetylthio-2-methyl-1-oxopropyl)-L-proline
Article Data: 7
Molecular Structure:
Molecular Structure of 64838-55-7 ((2S)-1-(3-Acetylthio-2-methyl-1-oxopropyl)-L-proline)
Formula: C11H17NO4S
Molecular Weight: 259.326
Synonyms: L-Proline,1-[3-(acetylthio)-2-methyl-1-oxopropyl]-, (S)-;(S,S)-1-(D-3-Acetylthio-2-methylpropanoyl)-L-proline;DU 1163;S-Acetylcaptopril;
EINECS: 265-250-7
Density: 1.291 g/cm3
Melting Point: 76-82 °C(lit.)
Boiling Point: 464.8 °C at 760 mmHg
Flash Point: 234.9 °C
Appearance: Solid.
Hazard Symbols: Xi
Risk Codes: 36
Safety: 24/25
PSA: 99.98000
LogP: 0.91570
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Chemistry

Molecular Structure of L-Proline,1-[(2S)-3-(acetylthio)-2-methyl-1-oxopropyl]- (CAS No. 64838-55-7):

IUPAC Name: 1-(3-Acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carboxylic acid  
Synonyms: N-[3-(Acetylthio)-(2S)-methylpropionyl]-L-proline ; (2S)-1-(3-Acetylthio-2-methyl-1-oxopropyl)-L-proline ; (S)-1-(3-(Acetylthio)-2-methyl-1-oxopropyl)-L-proline 
Molecular Formula: C11H17NO4S
Molecular Weight: 259.32
CAS Registry Number: 64838-55-7
Appearance: white fine powder
Melting Point: 76-82 °C(lit.)
Refractive Index: -160 ° (C=1, MeOH)
Alpha: -158 º (c=1, MeOH)
Index of Refraction: 1.549
Molar Refractivity: 63.843 cm3
Molar Volume: 200.77 cm3
Surface Tension: 55.596 dyne/cm
Density: 1.292 g/cm3
Flash Point: 234.881 °C
Enthalpy of Vaporization: 79.576 kJ/mol
Boiling Point: 464.764 °C at 760 mmHg
Vapour Pressure: 0 mmHg at 25°C
EINECS: 265-250-7
Product Categories: Sulphur Derivatives;(intermediate of captopril);Peptide Synthesis;Proline Derivatives;Unnatural Amino Acid Derivatives
Structure Descriptors of L-Proline,1-[(2S)-3-(acetylthio)-2-methyl-1-oxopropyl]- (CAS No. 64838-55-7):
SMILES: O=C(O)[C@@H]1CCCN1C(=O)C(C)CSC(C)=O
InChI: InChI=1/C11H17NO4S/c1-7(6-17-8(2)13)10(14)12-5-3-4-9(12)11(15)16/h7,9H,3-6H2,1-2H3,(H,15,16)/t7?,9-/m0/s1
InChIKey: ZNQRGUYIKSRYCI-NETXQHHPBA
Std. InChI: InChI=1S/C11H17NO4S/c1-7(6-17-8(2)13)10(14)12-5-3-4-9(12)11(15)16/h7,9H,3-6H2,1-2H3,(H,15,16)/t7?,9-/m0/s1
Std. InChIKey: ZNQRGUYIKSRYCI-NETXQHHPSA-N

Safety Profile

Safety Information of L-Proline,1-[(2S)-3-(acetylthio)-2-methyl-1-oxopropyl]- (CAS No. 64838-55-7):
Safety Statements: 24/25
S24/25:Avoid contact with skin and eyes.
WGK Germany: 3