1,2-benzoxazol-6-amine

• ChemBase ID: 287569
• Molecular Formular: C7H6N2O
• Molecular Mass: 134.13534
• Monoisotopic Mass: 134.04801282
• SMILES: Nc1cc2c(cc1)cno2
• Canonical SMILES: Nc1ccc2c(c1)onc2
• InChI: InChI=1S/C7H6N2O/c8-6-2-1-5-4-9-10-7(5)3-6/h1-4H,8H2
• InChIKey: PWLPLUATWXICAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-benzoxazol-6-amine
• IUPAC Traditional name: 1,2-benzoxazol-6-amine
• Synonyms: 6-Amino-1,2-benzisoxazole

Database IDs

• CAS Number: 828300-70-5
• MDL Number: MFCD06659641
• PubChem SID: 180673100
• PubChem CID: 45790038

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5272687
• LogD (pH = 7.4): 0.52773714
• Log P: 0.52774316
• Molar Refractivity: 38.5281 cm^3
• Polarizability: 14.964858 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%; 98%