6-(3,5-dichlorophenyl)pyridine-3-carboxylic acid

• ChemBase ID: 811665
• Molecular Formular: C12H7Cl2NO2
• Molecular Mass: 268.09548
• Monoisotopic Mass: 266.98538383
• SMILES: OC(=O)c1ccc(nc1)c1cc(cc(c1)Cl)Cl
• Canonical SMILES: Clc1cc(Cl)cc(c1)c1ccc(cn1)C(=O)O
• InChI: InChI=1S/C12H7Cl2NO2/c13-9-3-8(4-10(14)5-9)11-2-1-7(6-15-11)12(16)17/h1-6H,(H,16,17)
• InChIKey: GPUUXDZIZHGFQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3,5-dichlorophenyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-(3,5-dichlorophenyl)pyridine-3-carboxylic acid
• Synonyms: 6-(3,5-DICHLOROPHENYL)-NICOTINIC ACID

Database IDs

• CAS Number: 887976-70-7

CALCULATED PROPERTIES

• Acid pKa: 3.8791988
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8928348
• LogD (pH = 7.4): 0.3660041
• Log P: 3.3759854
• Molar Refractivity: 65.5311 cm^3
• Polarizability: 26.459696 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%