6-bromo-1,2-benzoxazol-3-amine

• ChemBase ID: 66776
• Molecular Formular: C7H5BrN2O
• Molecular Mass: 213.0314
• Monoisotopic Mass: 211.95852479
• SMILES: Nc1noc2c1ccc(c2)Br
• Canonical SMILES: Brc1ccc2c(c1)onc2N
• InChI: InChI=1S/C7H5BrN2O/c8-4-1-2-5-6(3-4)11-10-7(5)9/h1-3H,(H2,9,10)
• InChIKey: CNLHHYURQCSYLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-1,2-benzoxazol-3-amine
• IUPAC Traditional name: 6-bromo-1,2-benzoxazol-3-amine
• Synonyms: 6-Bromobenzo[d]isoxazol-3-ylamine

Database IDs

• CAS Number: 177995-39-0
• MDL Number: MFCD09788587
• PubChem SID: 162032512
• PubChem CID: 10608621

CALCULATED PROPERTIES

• Acid pKa: 16.715431
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8909432
• LogD (pH = 7.4): 1.8909532
• Log P: 1.8909533
• Molar Refractivity: 46.4644 cm^3
• Polarizability: 17.782076 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%