(4S)-4-[(4-aminophenyl)methyl]-1,3-oxazolidin-2-one

• ChemBase ID: 798748
• Molecular Formular: C10H12N2O2
• Molecular Mass: 192.21448
• Monoisotopic Mass: 192.08987763
• SMILES: O1C(=O)N[C@H](C1)Cc1ccc(cc1)N
• Canonical SMILES: O=C1OC[C@@H](N1)Cc1ccc(cc1)N
• InChI: InChI=1S/C10H12N2O2/c11-8-3-1-7(2-4-8)5-9-6-14-10(13)12-9/h1-4,9H,5-6,11H2,(H,12,13)/t9-/m0/s1
• InChIKey: WNAVSKJKDPLWBD-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-4-[(4-aminophenyl)methyl]-1,3-oxazolidin-2-one
• IUPAC Traditional name: (4S)-4-[(4-aminophenyl)methyl]-1,3-oxazolidin-2-one
• Synonyms: (s)-4-(4-aminobenzyl)-2(1h)-oxazolidinone

Database IDs

• CAS Number: 152305-23-2

CALCULATED PROPERTIES

• Acid pKa: 13.100764
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.8593304
• LogD (pH = 7.4): 0.884794
• Log P: 0.8851294
• Molar Refractivity: 52.7554 cm^3
• Polarizability: 20.016994 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%