(5S)-5-(chloromethyl)-1,3-oxazolidin-2-one

• ChemBase ID: 294651
• Molecular Formular: C4H6ClNO2
• Molecular Mass: 135.54894
• Monoisotopic Mass: 135.00870612
• SMILES: O=C1O[C@H](CCl)CN1
• Canonical SMILES: ClC[C@@H]1CNC(=O)O1
• InChI: InChI=1S/C4H6ClNO2/c5-1-3-2-6-4(7)8-3/h3H,1-2H2,(H,6,7)/t3-/m1/s1
• InChIKey: FNOZCEQRXKPZEZ-GSVOUGTGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S)-5-(chloromethyl)-1,3-oxazolidin-2-one
• IUPAC Traditional name: (5S)-5-(chloromethyl)-1,3-oxazolidin-2-one
• Synonyms: (S)-5-(Chloromethyl)oxazolidin-2-one

Database IDs

• CAS Number: 169048-83-3
• MDL Number: MFCD08706410
• PubChem SID: 180680182
• PubChem CID: 7058042

CALCULATED PROPERTIES

• Acid pKa: 11.550613
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.3654105
• LogD (pH = 7.4): 0.36538365
• Log P: 0.36541083
• Molar Refractivity: 28.0307 cm^3
• Polarizability: 11.281804 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%