6-(1H-1,3-benzodiazol-1-yl)pyridine-3-carboxylic acid

• ChemBase ID: 245816
• Molecular Formular: C13H9N3O2
• Molecular Mass: 239.22946
• Monoisotopic Mass: 239.06947654
• SMILES: n1(cnc2c1cccc2)c1ncc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(nc1)n1cnc2c1cccc2
• InChI: InChI=1S/C13H9N3O2/c17-13(18)9-5-6-12(14-7-9)16-8-15-10-3-1-2-4-11(10)16/h1-8H,(H,17,18)
• InChIKey: SNDXUZCJYYFCQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1H-1,3-benzodiazol-1-yl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-(1,3-benzodiazol-1-yl)pyridine-3-carboxylic acid
• Synonyms: 6-(1H-1,3-benzodiazol-1-yl)pyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD01936153
• PubChem SID: 164301726
• PubChem CID: 4316440

CALCULATED PROPERTIES

• Acid pKa: 3.8234117
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.015335668
• LogD (pH = 7.4): -1.5533023
• Log P: 0.46981055
• Molar Refractivity: 75.3749 cm^3
• Polarizability: 25.673018 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.394

Product Information

• Purity: 95%