CAS 183905-31-9 (2S)-1-Acetamido-3-chloropropan-2-yl acetate (HCID 7357675)

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Basic information

CAS: 183905-31-9
Standard SMILES: CC(=O)NC[C@@H](CCl)OC(C)=O
InChIKey: GOJJPJCUSDMTAT-SSDOTTSWSA-N
Molecular formula: C7H12ClNO3
Average molar mass: 193.63 g/mol
Monoisotopic mass: 193.05057092

Names & identifiers

Preferred name: (2S)-1-Acetamido-3-chloropropan-2-yl acetate
IUPAC: [(2S)-1-acetamido-3-chloropropan-2-yl] acetate
English name: AcetaMide, N-[(2S)-2-(acetyloxy)-3-chloropropyl]-
Molecular formula: C7H12ClNO3
Molecular weight: 193.63

Names & synonyms

183905-31-9DTXSID00428563(2S)-1-Acetamido-3-chloropropan-2-yl acetateRefChem:206857DTXCID30379397(S)-1-Acetamido-3-chloropropan-2-yl acetateAcetamide, N-[(2S)-2-(acetyloxy)-3-chloropropyl]-[(2S)-1-acetamido-3-chloropropan-2-yl] acetate(2S)-1-chloro-3-acetamidopropan-2-yl acetate(S)-N-[2-(Acetyloxy)-3-chloropropyl]acetamideLinezolid Impurity 40MFCD09842277

Show more names

(S)-1-[(Acetylamino)methyl]-2-chloroethyl acetateS-Linezolid ImpurityLinezolid Impurity 82Vitamin B6 Impurity 63N-[(2S)-2-(acetyloxy)-3-chloropropyl]-(S)-N-(2-Acetoxy-3-chloropropyl)acetamideN-[(2S)-2-Acetoxy-3-chloropropyl]acetamide

(S)-1-Acetamido-3-chloropropan-2-ylacetateN-[(2S)-2-(Acetyloxy)-3-chloropropyl]-acetamideSCHEMBL2751491(s)-n-(2-(aGOJJPJCUSDMTAT-SSDOTTSWSA-NAKOS015999871AC-30640DS-17979

Database identifiers

Properties

Computed structural properties

XLogP: 0.1
Topological polar surface area: 55.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 5
Heavy atoms: 12
Formal charge: 0
Complexity: 172

Physicochemical properties

Boiling point: 370.2 · 370.2±32.0 °C(Predicted)
Density: 1.171 · 1.171
storage temp.: -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
pka: 15.42 · 15.42±0.46(Predicted)
Appearance: White to off-white Solid
InChI: InChI=1S/C7H12ClNO3/c1-5(10)9-4-7(3-8)12-6(2)11/h7H,3-4H2,1-2H3,(H,9,10)/t7-/m1/s1
InChIKey: GOJJPJCUSDMTAT-SSDOTTSWSA-N
SMILES: C(NC[C@H](OC(C)=O)CCl)(=O)C
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P301+P312-P302+P352-P304+P340-P305+P351+P338

Safety & regulation

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P301+P312-P302+P352-P304+P340-P305+P351+P338

Chemistry & industry

Applications

Uses(S)-N-(2-acetoxy-3-chloropropane)acetamide has applications in pharmaceutical and biochemical industries and is an intermediate in the synthesis of linadiazonamide.