5-(aminomethyl)-3-phenyl-1,3-oxazolidin-2-one

• ChemBase ID: 116425
• Molecular Formular: C10H12N2O2
• Molecular Mass: 192.21448
• Monoisotopic Mass: 192.08987763
• SMILES: C1(=O)N(CC(O1)CN)c1ccccc1
• Canonical SMILES: NCC1CN(C(=O)O1)c1ccccc1
• InChI: InChI=1S/C10H12N2O2/c11-6-9-7-12(10(13)14-9)8-4-2-1-3-5-8/h1-5,9H,6-7,11H2
• InChIKey: QQJDFBSOHQQLGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(aminomethyl)-3-phenyl-1,3-oxazolidin-2-one
• IUPAC Traditional name: 5-(aminomethyl)-3-phenyl-1,3-oxazolidin-2-one
• Synonyms: 5-Aminomethyl-3-phenyl-oxazolidin-2-one hydrochloride

Database IDs

• MDL Number: MFCD09743248
• PubChem SID: 162100992
• PubChem CID: 15158297

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.166563
• LogD (pH = 7.4): -1.015987
• Log P: 0.7855717
• Molar Refractivity: 51.3115 cm^3
• Polarizability: 20.381716 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.627

Product Information

• Purity: 95+%
• Salt Data: HCl