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

• ChemBase ID: 66765
• Molecular Formular: C7H5BrN2O
• Molecular Mass: 213.0314
• Monoisotopic Mass: 211.95852479
• SMILES: Nc1noc2c1cc(cc2)Br
• Canonical SMILES: Brc1ccc2c(c1)c(N)no2
• InChI: InChI=1S/C7H5BrN2O/c8-4-1-2-6-5(3-4)7(9)10-11-6/h1-3H,(H2,9,10)
• InChIKey: BGMYWBQEKIMHGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1,2-benzoxazol-3-amine
• IUPAC Traditional name: 5-bromo-1,2-benzoxazol-3-amine
• Synonyms: 5-Bromobenzo[d]isoxazol-3-ylamine; 5-bromo-1,2-benzisoxazol-3-ylamine

Database IDs

• CAS Number: 455280-00-9
• MDL Number: MFCD09834823
• PubChem SID: 162032501
• PubChem CID: 33589610

CALCULATED PROPERTIES

• Acid pKa: 16.653566
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8909435
• LogD (pH = 7.4): 1.8909532
• Log P: 1.8909533
• Molar Refractivity: 46.4644 cm^3
• Polarizability: 17.78177 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+%; 97%