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

• ChemBase ID: 258740
• Molecular Formular: C10H12N2O2
• Molecular Mass: 192.21448
• Monoisotopic Mass: 192.08987763
• SMILES: C1(=O)N(Cc2cc(N)ccc2)CCO1
• Canonical SMILES: Nc1cccc(c1)CN1CCOC1=O
• InChI: InChI=1S/C10H12N2O2/c11-9-3-1-2-8(6-9)7-12-4-5-14-10(12)13/h1-3,6H,4-5,7,11H2
• InChIKey: AJYLOTZSOPLMDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11131192
• PubChem SID: 164314650
• PubChem CID: 28395342

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7408084
• LogD (pH = 7.4): 0.76012516
• Log P: 0.76037717
• Molar Refractivity: 53.2269 cm^3
• Polarizability: 20.015059 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C
• Hydrophobicity(logP): 0.495

Product Information

• Purity: 95%