4-phenyl-1,2-oxazol-5-amine

• ChemBase ID: 59041
• Molecular Formular: C9H8N2O
• Molecular Mass: 160.17262
• Monoisotopic Mass: 160.06366289
• SMILES: n1oc(c(c1)c1ccccc1)N
• Canonical SMILES: Nc1oncc1c1ccccc1
• InChI: InChI=1S/C9H8N2O/c10-9-8(6-11-12-9)7-4-2-1-3-5-7/h1-6H,10H2
• InChIKey: HFTKSZSXETZARM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-1,2-oxazol-5-amine
• IUPAC Traditional name: 4-phenyl-1,2-oxazol-5-amine
• Synonyms: 4-Phenylisoxazol-5-amine; 4-phenyl-5-isoxazolamine; 4-phenyl-1,2-oxazol-5-amine

Database IDs

• CAS Number: 4320-83-6
• MDL Number: MFCD01109301
• PubChem SID: 162063804
• PubChem CID: 2748785

CALCULATED PROPERTIES

• Acid pKa: 15.865483
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.245348
• LogD (pH = 7.4): 1.2453812
• Log P: 1.2453816
• Molar Refractivity: 46.5899 cm^3
• Polarizability: 18.408873 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): 1.657

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%