2-(3-cyanophenyl)-1H-1,3-benzodiazole-6-carboxylic acid

• ChemBase ID: 298498
• Molecular Formular: C15H9N3O2
• Molecular Mass: 263.25086
• Monoisotopic Mass: 263.06947654
• SMILES: c1cc(cc(c1)c1[nH]c2cc(ccc2n1)C(=O)O)C#N
• Canonical SMILES: N#Cc1cccc(c1)c1nc2c([nH]1)cc(cc2)C(=O)O
• InChI: InChI=1S/C15H9N3O2/c16-8-9-2-1-3-10(6-9)14-17-12-5-4-11(15(19)20)7-13(12)18-14/h1-7H,(H,17,18)(H,19,20)
• InChIKey: WSQUBEXNKYBRJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-cyanophenyl)-1H-1,3-benzodiazole-6-carboxylic acid
• IUPAC Traditional name: 2-(3-cyanophenyl)-3H-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 2-(3-Cyanophenyl)benzimidazole-6-carboxylic acid; 2-(3-氰苯基)苯并咪唑-6-羧酸

Database IDs

• MDL Number: MFCD20265179
• PubChem SID: 180684029
• PubChem CID: 43349276

CALCULATED PROPERTIES

• Acid pKa: 2.9773514
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0146044
• LogD (pH = 7.4): -0.4087131
• Log P: 1.4039081
• Molar Refractivity: 83.0479 cm^3
• Polarizability: 29.074791 Å^3
• Polar Surface Area: 89.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501

Product Information

• Purity: 97%