4-bromo-1H-1,3-benzodiazol-2-amine

• ChemBase ID: 292779
• Molecular Formular: C7H6BrN3
• Molecular Mass: 212.04664
• Monoisotopic Mass: 210.97450921
• SMILES: Nc1nc2c([nH]1)cccc2Br
• Canonical SMILES: Nc1nc2c([nH]1)cccc2Br
• InChI: InChI=1S/C7H6BrN3/c8-4-2-1-3-5-6(4)11-7(9)10-5/h1-3H,(H3,9,10,11)
• InChIKey: YVWBPTWXQVFJIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1H-1,3-benzodiazol-2-amine
• IUPAC Traditional name: 4-bromo-1H-1,3-benzodiazol-2-amine
• Synonyms: 4-Bromo-1H-benzo[d]imidazol-2-amine

Database IDs

• CAS Number: 1266114-75-3
• PubChem SID: 180678310
• PubChem CID: 70700982

CALCULATED PROPERTIES

• Acid pKa: 12.2655
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.5741075
• LogD (pH = 7.4): 1.59777
• Log P: 1.8835807
• Molar Refractivity: 46.765 cm^3
• Polarizability: 18.537455 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%