(2S)-1-chloro-3-acetamidopropan-2-yl acetate

• ChemBase ID: 291673
• Molecular Formular: C7H12ClNO3
• Molecular Mass: 193.62808
• Monoisotopic Mass: 193.05057093
• SMILES: CC(=O)O[C@H](CCl)CNC(=O)C
• Canonical SMILES: ClC[C@@H](OC(=O)C)CNC(=O)C
• 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

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-chloro-3-acetamidopropan-2-yl acetate
• IUPAC Traditional name: (2S)-1-chloro-3-acetamidopropan-2-yl acetate
• Synonyms: (S)-1-Acetamido-3-chloropropan-2-yl acetate

Database IDs

• CAS Number: 183905-31-9
• MDL Number: MFCD09842277
• PubChem SID: 180677204
• PubChem CID: 7357675

CALCULATED PROPERTIES

• Acid pKa: 14.756094
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.331332
• LogD (pH = 7.4): -0.33133197
• Log P: -0.33133194
• Molar Refractivity: 43.8199 cm^3
• Polarizability: 17.570328 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%