4-bromo-2-methyl-1H-1,3-benzodiazole

• ChemBase ID: 798547
• Molecular Formular: C8H7BrN2
• Molecular Mass: 211.05858
• Monoisotopic Mass: 209.97926023
• SMILES: c12[nH]c(nc1c(ccc2)Br)C
• Canonical SMILES: Cc1nc2c([nH]1)cccc2Br
• InChI: InChI=1S/C8H7BrN2/c1-5-10-7-4-2-3-6(9)8(7)11-5/h2-4H,1H3,(H,10,11)
• InChIKey: HQNGOOZSFZDLKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 4-bromo-2-methyl-1H-1,3-benzodiazole
• Synonyms: 4-bromo-2-methylbenzimidazole

Database IDs

• CAS Number: 20223-87-4

CALCULATED PROPERTIES

• Acid pKa: 12.405177
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8098052
• LogD (pH = 7.4): 2.1445239
• Log P: 2.1513214
• Molar Refractivity: 47.032 cm^3
• Polarizability: 19.125805 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%