2-chloro-6-phenylpyridine-3-carboxylic acid

• ChemBase ID: 73671
• Molecular Formular: C12H8ClNO2
• Molecular Mass: 233.65042
• Monoisotopic Mass: 233.02435618
• SMILES: n1c(c(ccc1c1ccccc1)C(=O)O)Cl
• Canonical SMILES: OC(=O)c1ccc(nc1Cl)c1ccccc1
• InChI: InChI=1S/C12H8ClNO2/c13-11-9(12(15)16)6-7-10(14-11)8-4-2-1-3-5-8/h1-7H,(H,15,16)
• InChIKey: ZHWAGNKLAHEMRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-phenylpyridine-3-carboxylic acid
• IUPAC Traditional name: 2-chloro-6-phenylpyridine-3-carboxylic acid
• Synonyms: 2-Chloro-6-phenylpyridine-3-carboxylic acid; 2-Chloro-6-phenylnicotinic acid

Database IDs

• CAS Number: 69750-01-2
• MDL Number: MFCD09027892
• PubChem SID: 162038590
• PubChem CID: 12450847

CALCULATED PROPERTIES

• Acid pKa: 3.631005
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4049298
• LogD (pH = 7.4): -0.061544944
• Log P: 3.270454
• Molar Refractivity: 61.7876 cm^3
• Polarizability: 24.651346 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant