2-chloro-6-(pyridin-2-yl)pyridine-3-carboxylic acid

• ChemBase ID: 281537
• Molecular Formular: C11H7ClN2O2
• Molecular Mass: 234.63848
• Monoisotopic Mass: 234.01960515
• SMILES: c1(c(nc(c2ncccc2)cc1)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(nc1Cl)c1ccccn1
• InChI: InChI=1S/C11H7ClN2O2/c12-10-7(11(15)16)4-5-9(14-10)8-3-1-2-6-13-8/h1-6H,(H,15,16)
• InChIKey: LDDOJBNVZIOQJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-(pyridin-2-yl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-chloro-6-(pyridin-2-yl)pyridine-3-carboxylic acid
• Synonyms: 6-chloro-2,2'-bipyridine-5-carboxylic acid

Database IDs

• MDL Number: MFCD13196344
• PubChem SID: 180667068
• PubChem CID: 45792663

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 0.55438554
• LogD (pH = 7.4): -0.90006506
• Log P: 2.1453946
• Molar Refractivity: 59.2587 cm^3
• Polarizability: 23.773043 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.6730123
• H Acceptors: 4

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.837

Product Information

• Purity: 95%