1,3-benzoxazol-4-amine

• ChemBase ID: 40606
• Molecular Formular: C7H6N2O
• Molecular Mass: 134.13534
• Monoisotopic Mass: 134.04801282
• SMILES: c12ncoc1cccc2N
• Canonical SMILES: Nc1cccc2c1nco2
• InChI: InChI=1S/C7H6N2O/c8-5-2-1-3-6-7(5)9-4-10-6/h1-4H,8H2
• InChIKey: DXNCTLORAFZVGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-benzoxazol-4-amine
• IUPAC Traditional name: 1,3-benzoxazol-4-amine
• Synonyms: 1,3-Benzoxazol-4-amine; 4-Amino-1,3-benzoxazole; 1,3-Benzoxazol-4-amine

Database IDs

• CAS Number: 163808-09-1
• MDL Number: MFCD00973373
• PubChem SID: 162045369
• PubChem CID: 1482202

CALCULATED PROPERTIES

• Acid pKa: 18.332504
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.49089396
• LogD (pH = 7.4): 0.49093887
• Log P: 0.49093944
• Molar Refractivity: 37.4235 cm^3
• Polarizability: 14.962694 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 79 °C; 77-79°C

Safety Information

• Storage Condition: Store under N2
• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%