2-(1H-1,3-benzodiazol-1-yl)pyridine-3-carboxylic acid

• ChemBase ID: 257225
• Molecular Formular: C13H9N3O2
• Molecular Mass: 239.22946
• Monoisotopic Mass: 239.06947654
• SMILES: n1(c2c(C(=O)O)cccn2)cnc2c1cccc2
• Canonical SMILES: OC(=O)c1cccnc1n1cnc2c1cccc2
• InChI: InChI=1S/C13H9N3O2/c17-13(18)9-4-3-7-14-12(9)16-8-15-10-5-1-2-6-11(10)16/h1-8H,(H,17,18)
• InChIKey: YOFCXZYPFZBZDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-1-yl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-(1,3-benzodiazol-1-yl)pyridine-3-carboxylic acid
• Synonyms: 2-(1H-benzimidazol-1-yl)nicotinic acid

Database IDs

• MDL Number: MFCD09742241
• PubChem SID: 164313135
• PubChem CID: 16795418

CALCULATED PROPERTIES

• Acid pKa: 1.7887751
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.07530562
• LogD (pH = 7.4): -1.598374
• Log P: 0.16920611
• Molar Refractivity: 75.3749 cm^3
• Polarizability: 25.678576 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): 2.061

Product Information

• Purity: 95%