2,1-benzoxazol-3-amine

• ChemBase ID: 288068
• Molecular Formular: C7H6N2O
• Molecular Mass: 134.13534
• Monoisotopic Mass: 134.04801282
• SMILES: Nc1c2ccccc2no1
• Canonical SMILES: Nc1onc2c1cccc2
• InChI: InChI=1S/C7H6N2O/c8-7-5-3-1-2-4-6(5)9-10-7/h1-4H,8H2
• InChIKey: OVRJXOQDNKJZFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,1-benzoxazol-3-amine
• IUPAC Traditional name: 2,1-benzoxazol-3-amine
• Synonyms: Benzo[c]isoxazol-3-amine

Database IDs

• CAS Number: 2025-33-4
• MDL Number: MFCD11501024
• PubChem SID: 180673599
• PubChem CID: 55280983

CALCULATED PROPERTIES

• Acid pKa: 15.22282
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9734372
• LogD (pH = 7.4): 0.9734828
• Log P: 0.9734833
• Molar Refractivity: 37.5319 cm^3
• Polarizability: 14.964071 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%