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

• ChemBase ID: 284439
• Molecular Formular: C7H6BrN3
• Molecular Mass: 212.04664
• Monoisotopic Mass: 210.97450921
• SMILES: n1c([nH]c2c1cc(cc2)Br)N
• Canonical SMILES: Brc1ccc2c(c1)nc([nH]2)N
• InChI: InChI=1S/C7H6BrN3/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,(H3,9,10,11)
• InChIKey: YLKNNXAMJFCCPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1H-1,3-benzodiazol-2-amine
• IUPAC Traditional name: 5-bromo-1H-1,3-benzodiazol-2-amine
• Synonyms: 5-bromo-1H-1,3-benzodiazol-2-amine; 2-Amino-5-bromobenzimidazole

Database IDs

• CAS Number: 791595-74-9
• MDL Number: MFCD06659788
• PubChem SID: 180669970
• PubChem CID: 20430861

CALCULATED PROPERTIES

• Acid pKa: 12.471947
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.49361104
• LogD (pH = 7.4): 1.2987493
• Log P: 1.8835807
• Molar Refractivity: 46.765 cm^3
• Polarizability: 18.529158 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C
• Hydrophobicity(logP): 2.198

Product Information

• Purity: 95%; 95+%; 98%