3-(5-amino-2-methylphenyl)-1,3-oxazolidin-2-one

• ChemBase ID: 285407
• Molecular Formular: C10H12N2O2
• Molecular Mass: 192.21448
• Monoisotopic Mass: 192.08987763
• SMILES: N1(C(=O)OCC1)c1cc(N)ccc1C
• Canonical SMILES: Cc1ccc(cc1N1CCOC1=O)N
• InChI: InChI=1S/C10H12N2O2/c1-7-2-3-8(11)6-9(7)12-4-5-14-10(12)13/h2-3,6H,4-5,11H2,1H3
• InChIKey: NWTUQGQOHYVNDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-amino-2-methylphenyl)-1,3-oxazolidin-2-one
• IUPAC Traditional name: 3-(5-amino-2-methylphenyl)-1,3-oxazolidin-2-one
• Synonyms: 3-(5-amino-2-methylphenyl)-1,3-oxazolidin-2-one

Database IDs

• MDL Number: MFCD11167828
• PubChem SID: 180670938
• PubChem CID: 28740389

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1860217
• LogD (pH = 7.4): 1.2070096
• Log P: 1.2072839
• Molar Refractivity: 53.4331 cm^3
• Polarizability: 19.928211 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C
• Hydrophobicity(logP): 0.415

Product Information

• Purity: 95%