(4S)-4-phenyl-1,3-oxazolidin-2-one

• ChemBase ID: 798480
• Molecular Formular: C9H9NO2
• Molecular Mass: 163.17326
• Monoisotopic Mass: 163.06332853
• SMILES: O1C(=O)N[C@H](C1)c1ccccc1
• Canonical SMILES: O=C1OC[C@@H](N1)c1ccccc1
• InChI: InChI=1S/C9H9NO2/c11-9-10-8(6-12-9)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,10,11)/t8-/m1/s1
• InChIKey: QDMNNMIOWVJVLY-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-4-phenyl-1,3-oxazolidin-2-one
• IUPAC Traditional name: (4S)-4-phenyl-1,3-oxazolidin-2-one
• Synonyms: (s)-(+)-4-phenyl-2-oxazolidinone

Database IDs

• CAS Number: 99395-88-7

CALCULATED PROPERTIES

• Acid pKa: 12.515766
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.425394
• LogD (pH = 7.4): 1.4253912
• Log P: 1.425394
• Molar Refractivity: 43.3 cm^3
• Polarizability: 17.026276 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%