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

• ChemBase ID: 286842
• Molecular Formular: C8H7BrN2
• Molecular Mass: 211.05858
• Monoisotopic Mass: 209.97926023
• SMILES: Cc1nc2c([nH]1)ccc(Br)c2
• Canonical SMILES: Brc1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C8H7BrN2/c1-5-10-7-3-2-6(9)4-8(7)11-5/h2-4H,1H3,(H,10,11)
• InChIKey: FHDFUQGJYYGLHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-bromo-2-methyl-1H-1,3-benzodiazole
• Synonyms: 5-Bromo-2-methyl-1H-benzo[d]imidazole

Database IDs

• CAS Number: 1964-77-8
• MDL Number: MFCD00457521
• PubChem SID: 180672373
• PubChem CID: 610979

CALCULATED PROPERTIES

• Acid pKa: 12.60996
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4881246
• LogD (pH = 7.4): 2.1290588
• Log P: 2.1513214
• Molar Refractivity: 47.032 cm^3
• Polarizability: 19.117384 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%