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

• ChemBase ID: 56034
• Molecular Formular: C9H10N2O2
• Molecular Mass: 178.1879
• Monoisotopic Mass: 178.07422757
• SMILES: N1(C(=O)OCC1)c1c(N)cccc1
• Canonical SMILES: O=C1OCCN1c1ccccc1N
• InChI: InChI=1S/C9H10N2O2/c10-7-3-1-2-4-8(7)11-5-6-13-9(11)12/h1-4H,5-6,10H2
• InChIKey: DXRJOYLGTIOAHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 936940-54-4
• MDL Number: MFCD09055390
• PubChem SID: 162060797
• PubChem CID: 28065264

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6926371
• LogD (pH = 7.4): 0.69384706
• Log P: 0.6938625
• Molar Refractivity: 48.3919 cm^3
• Polarizability: 18.169493 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90°C
• Hydrophobicity(logP): -0.084

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%