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

• ChemBase ID: 800884
• Molecular Formular: C7H6BrN3
• Molecular Mass: 212.04664
• Monoisotopic Mass: 210.97450921
• SMILES: Nc1c(c2c([nH]cn2)cc1)Br
• Canonical SMILES: Nc1ccc2c(c1Br)nc[nH]2
• InChI: InChI=1S/C7H6BrN3/c8-6-4(9)1-2-5-7(6)11-3-10-5/h1-3H,9H2,(H,10,11)
• InChIKey: CPLQDWOMOJUITO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1H-1,3-benzodiazol-5-amine
• IUPAC Traditional name: 4-bromo-1H-1,3-benzodiazol-5-amine
• Synonyms: 4-Bromo-1H-benzoimidazol-5-ylamine

Database IDs

• CAS Number: 177843-26-4

CALCULATED PROPERTIES

• Acid pKa: 12.92867
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.4415862
• LogD (pH = 7.4): 1.1398697
• Log P: 1.1993307
• Molar Refractivity: 47.2917 cm^3
• Polarizability: 18.54192 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%