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

• ChemBase ID: 285132
• Molecular Formular: C10H12N2O2
• Molecular Mass: 192.21448
• Monoisotopic Mass: 192.08987763
• SMILES: N1(C(=O)OCC1)c1c(c(N)ccc1)C
• Canonical SMILES: Cc1c(cccc1N)N1CCOC1=O
• InChI: InChI=1S/C10H12N2O2/c1-7-8(11)3-2-4-9(7)12-5-6-14-10(12)13/h2-4H,5-6,11H2,1H3
• InChIKey: FXOZERHZOSDAHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11167826
• PubChem SID: 180670663
• PubChem CID: 28740385

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.200609
• LogD (pH = 7.4): 1.2071992
• Log P: 1.2072839
• Molar Refractivity: 53.4331 cm^3
• Polarizability: 19.929035 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Hydrophobicity(logP): 0.365

Product Information

• Purity: 95%