5-bromo-1-[(4-methoxyphenyl)methyl]-1H-1,3-benzodiazole

• ChemBase ID: 291111
• Molecular Formular: C15H13BrN2O
• Molecular Mass: 317.18052
• Monoisotopic Mass: 316.02112505
• SMILES: COc1ccc(cc1)Cn1cnc2cc(Br)ccc12
• Canonical SMILES: COc1ccc(cc1)Cn1cnc2c1ccc(c2)Br
• InChI: InChI=1S/C15H13BrN2O/c1-19-13-5-2-11(3-6-13)9-18-10-17-14-8-12(16)4-7-15(14)18/h2-8,10H,9H2,1H3
• InChIKey: YOZCHLFDJFGYEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1-[(4-methoxyphenyl)methyl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-bromo-1-[(4-methoxyphenyl)methyl]-1,3-benzodiazole
• Synonyms: 5-Bromo-1-(4-methoxybenzyl)-1H-benzo[d]imidazole

Database IDs

• CAS Number: 1020253-11-5
• MDL Number: MFCD09972169
• PubChem SID: 180676642
• PubChem CID: 27274662

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6043458
• LogD (pH = 7.4): 3.8149564
• Log P: 3.8187346
• Molar Refractivity: 78.5638 cm^3
• Polarizability: 31.18598 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%