1,2-benzoxazol-5-amine

• ChemBase ID: 288810
• Molecular Formular: C7H6N2O
• Molecular Mass: 134.13534
• Monoisotopic Mass: 134.04801282
• SMILES: Nc1cc2c(onc2)cc1
• Canonical SMILES: Nc1ccc2c(c1)cno2
• InChI: InChI=1S/C7H6N2O/c8-6-1-2-7-5(3-6)4-9-10-7/h1-4H,8H2
• InChIKey: KSYPAYCLSJHBKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-benzoxazol-5-amine
• IUPAC Traditional name: 1,2-benzoxazol-5-amine
• Synonyms: Benzo[d]isoxazol-5-amine

Database IDs

• CAS Number: 239097-74-6
• MDL Number: MFCD13190363
• PubChem SID: 180674341
• PubChem CID: 18373421

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.52575356
• LogD (pH = 7.4): 0.527718
• Log P: 0.52774316
• Molar Refractivity: 38.5281 cm^3
• Polarizability: 14.967866 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%