6-(1H-1,3-benzodiazol-1-yl)-3-chloropyridine-2-carboxylic acid

• ChemBase ID: 260274
• Molecular Formular: C13H8ClN3O2
• Molecular Mass: 273.67452
• Monoisotopic Mass: 273.03050419
• SMILES: n1(c2nc(C(=O)O)c(cc2)Cl)cnc2c1cccc2
• Canonical SMILES: OC(=O)c1nc(ccc1Cl)n1cnc2c1cccc2
• InChI: InChI=1S/C13H8ClN3O2/c14-8-5-6-11(16-12(8)13(18)19)17-7-15-9-3-1-2-4-10(9)17/h1-7H,(H,18,19)
• InChIKey: ASJHIOLVWADSEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1H-1,3-benzodiazol-1-yl)-3-chloropyridine-2-carboxylic acid
• IUPAC Traditional name: 6-(1,3-benzodiazol-1-yl)-3-chloropyridine-2-carboxylic acid
• Synonyms: 6-(1H-1,3-benzodiazol-1-yl)-3-chloropyridine-2-carboxylic acid

Database IDs

• MDL Number: MFCD11978187
• PubChem SID: 164316184
• PubChem CID: 28491122

CALCULATED PROPERTIES

• Acid pKa: 3.324971
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6682226
• LogD (pH = 7.4): -0.7950798
• Log P: 1.173639
• Molar Refractivity: 79.8077 cm^3
• Polarizability: 27.584839 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 194°C
• Hydrophobicity(logP): 2.732

Product Information

• Purity: 95%