1-(4-bromophenyl)-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase ID: 35785
• Molecular Formular: C14H9BrN2O2
• Molecular Mass: 317.13746
• Monoisotopic Mass: 315.98473954
• SMILES: n1(cnc2c1ccc(C(=O)O)c2)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)n1cnc2c1ccc(c2)C(=O)O
• InChI: InChI=1S/C14H9BrN2O2/c15-10-2-4-11(5-3-10)17-8-16-12-7-9(14(18)19)1-6-13(12)17/h1-8H,(H,18,19)
• InChIKey: VYDWHKVZOFRHTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC Traditional name: 1-(4-bromophenyl)-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 1-(4-Bromophenyl)-1H-benzimidazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD03021462
• PubChem SID: 160999092
• PubChem CID: 4525787

CALCULATED PROPERTIES

• Acid pKa: 2.3197722
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4457954
• LogD (pH = 7.4): -0.010674483
• Log P: 1.7098899
• Molar Refractivity: 84.8411 cm^3
• Polarizability: 29.94508 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false