4-(1,3-oxazol-2-yl)aniline

• ChemBase ID: 117132
• Molecular Formular: C9H8N2O
• Molecular Mass: 160.17262
• Monoisotopic Mass: 160.06366289
• SMILES: c1(ncco1)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)c1ncco1
• InChI: InChI=1S/C9H8N2O/c10-8-3-1-7(2-4-8)9-11-5-6-12-9/h1-6H,10H2
• InChIKey: SLLOVNWUCAZDJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-oxazol-2-yl)aniline
• IUPAC Traditional name: 4-(1,3-oxazol-2-yl)aniline
• Synonyms: [4-(1,3-oxazol-2-yl)phenyl]amine hydrochloride; 4-(1,3-oxazol-2-yl)aniline

Database IDs

• CAS Number: 62882-11-5
• MDL Number: MFCD11040381; MFCD19237193
• PubChem SID: 162101915
• PubChem CID: 12371739

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1102576
• LogD (pH = 7.4): 1.1109724
• Log P: 1.1109815
• Molar Refractivity: 56.5694 cm^3
• Polarizability: 17.717913 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Partition Coefficient: 0.28
• Hydrophobicity(logP): 0.872

Product Information

• Purity: 95%; 95+%
• Salt Data: HCl