3-[3-(aminomethyl)phenyl]-1,3-oxazolidin-2-one

• ChemBase ID: 259747
• Molecular Formular: C10H12N2O2
• Molecular Mass: 192.21448
• Monoisotopic Mass: 192.08987763
• SMILES: N1(C(=O)OCC1)c1cc(CN)ccc1
• Canonical SMILES: NCc1cccc(c1)N1CCOC1=O
• InChI: InChI=1S/C10H12N2O2/c11-7-8-2-1-3-9(6-8)12-4-5-14-10(12)13/h1-3,6H,4-5,7,11H2
• InChIKey: CSHIRRDTCOQWTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(aminomethyl)phenyl]-1,3-oxazolidin-2-one
• IUPAC Traditional name: 3-[3-(aminomethyl)phenyl]-1,3-oxazolidin-2-one
• Synonyms: 3-[3-(aminomethyl)phenyl]-1,3-oxazolidin-2-one

Database IDs

• MDL Number: MFCD11167838
• PubChem SID: 164315657
• PubChem CID: 28740412

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3276868
• LogD (pH = 7.4): -1.3053039
• Log P: 0.6485569
• Molar Refractivity: 52.1649 cm^3
• Polarizability: 20.377 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95°C
• Hydrophobicity(logP): 0.395

Product Information

• Purity: 95%