6-bromo-2-methyl-1-(propan-2-yl)-1H-1,3-benzodiazole

• ChemBase ID: 289080
• Molecular Formular: C11H13BrN2
• Molecular Mass: 253.13832
• Monoisotopic Mass: 252.02621043
• SMILES: Cc1nc2ccc(Br)cc2n1C(C)C
• Canonical SMILES: Brc1ccc2c(c1)n(C(C)C)c(n2)C
• InChI: InChI=1S/C11H13BrN2/c1-7(2)14-8(3)13-10-5-4-9(12)6-11(10)14/h4-7H,1-3H3
• InChIKey: MKUUBENODRVHTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-methyl-1-(propan-2-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 6-bromo-1-isopropyl-2-methyl-1,3-benzodiazole
• Synonyms: 6-Bromo-1-isopropyl-2-methyl-1H-benzo[d]imidazole

Database IDs

• CAS Number: 1038408-36-4
• MDL Number: MFCD11113090
• PubChem SID: 180674611
• PubChem CID: 57346348

CALCULATED PROPERTIES

• LogD (pH = 5.5): 2.5187635
• LogD (pH = 7.4): 3.1284814
• Log P: 3.1483805
• Molar Refractivity: 61.0961 cm^3
• Polarizability: 24.528286 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0

PROPERTIES

Product Information

• Purity: 95+%