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

• ChemBase ID: 258711
• Molecular Formular: C10H12N2O2
• Molecular Mass: 192.21448
• Monoisotopic Mass: 192.08987763
• SMILES: C1(=O)N(Cc2ccc(N)cc2)CCO1
• Canonical SMILES: O=C1OCCN1Cc1ccc(cc1)N
• InChI: InChI=1S/C10H12N2O2/c11-9-3-1-8(2-4-9)7-12-5-6-14-10(12)13/h1-4H,5-7,11H2
• InChIKey: WOIBIOHIFPYFSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11131175
• PubChem SID: 164314621
• PubChem CID: 18624560

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.736571
• LogD (pH = 7.4): 0.76006913
• Log P: 0.76037717
• Molar Refractivity: 53.2269 cm^3
• Polarizability: 20.015022 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 0.495

Product Information

• Purity: 95%