3-(1,2-oxazol-5-yl)aniline

• ChemBase ID: 28330
• Molecular Formular: C9H8N2O
• Molecular Mass: 160.17262
• Monoisotopic Mass: 160.06366289
• SMILES: c1(oncc1)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)c1ccno1
• InChI: InChI=1S/C9H8N2O/c10-8-3-1-2-7(6-8)9-4-5-11-12-9/h1-6H,10H2
• InChIKey: JBFVFIPIWPLRNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,2-oxazol-5-yl)aniline
• IUPAC Traditional name: 3-(1,2-oxazol-5-yl)aniline
• Synonyms: 3-Isoxazol-5-ylaniline

Database IDs

• MDL Number: MFCD05667181
• PubChem SID: 160991637
• PubChem CID: 16640638

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0724977
• LogD (pH = 7.4): 1.0760463
• Log P: 1.0760918
• Molar Refractivity: 47.2141 cm^3
• Polarizability: 18.416645 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false