3-(3-aminophenyl)-1,3-oxazolidin-2-one

• ChemBase ID: 255705
• Molecular Formular: C9H10N2O2
• Molecular Mass: 178.1879
• Monoisotopic Mass: 178.07422757
• SMILES: N1(C(=O)OCC1)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)N1CCOC1=O
• InChI: InChI=1S/C9H10N2O2/c10-7-2-1-3-8(6-7)11-4-5-13-9(11)12/h1-3,6H,4-5,10H2
• InChIKey: XUGIHVFCZIFYHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 34232-43-4
• MDL Number: MFCD09971661
• PubChem SID: 164311615
• PubChem CID: 25345631

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.68627286
• LogD (pH = 7.4): 0.6937661
• Log P: 0.6938625
• Molar Refractivity: 48.3919 cm^3
• Polarizability: 18.168894 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154°C
• Hydrophobicity(logP): 0.216

Product Information

• Purity: 95%