1-(pyridin-3-yl)-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase ID: 117298
• Molecular Formular: C13H9N3O2
• Molecular Mass: 239.22946
• Monoisotopic Mass: 239.06947654
• SMILES: n1(cnc2c1ccc(C(=O)O)c2)c1cnccc1
• Canonical SMILES: OC(=O)c1ccc2c(c1)ncn2c1cccnc1
• InChI: InChI=1S/C13H9N3O2/c17-13(18)9-3-4-12-11(6-9)15-8-16(12)10-2-1-5-14-7-10/h1-8H,(H,17,18)
• InChIKey: UQEJHZDRRFRWLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-3-yl)-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC Traditional name: 1-(pyridin-3-yl)-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 1-Pyridin-3-yl-1H-benzimidazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD11007741
• PubChem SID: 162102089
• PubChem CID: 27554973

CALCULATED PROPERTIES

• Acid pKa: 2.3152204
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.67222774
• LogD (pH = 7.4): -2.011953
• Log P: -0.6850855
• Molar Refractivity: 75.0614 cm^3
• Polarizability: 26.351648 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.00853

Product Information

• Purity: 95+%