5-(4-chlorophenyl)pyridine-3-carboxylic acid

• ChemBase ID: 237629
• Molecular Formular: C12H8ClNO2
• Molecular Mass: 233.65042
• Monoisotopic Mass: 233.02435618
• SMILES: c1(C(=O)O)cc(c2ccc(cc2)Cl)cnc1
• Canonical SMILES: Clc1ccc(cc1)c1cncc(c1)C(=O)O
• InChI: InChI=1S/C12H8ClNO2/c13-11-3-1-8(2-4-11)9-5-10(12(15)16)7-14-6-9/h1-7H,(H,15,16)
• InChIKey: BYZIYNPOAGZGJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chlorophenyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-(4-chlorophenyl)pyridine-3-carboxylic acid
• Synonyms: 5-(4-chlorophenyl)pyridine-3-carboxylic acid; 5-(4-CHLOROPHENYL)NICOTINIC ACID

Database IDs

• CAS Number: 187999-33-3
• MDL Number: MFCD06410266
• PubChem SID: 164293539
• PubChem CID: 20099620

CALCULATED PROPERTIES

• Acid pKa: 3.979198
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8932762
• LogD (pH = 7.4): -0.6269956
• Log P: 2.2692032
• Molar Refractivity: 61.0983 cm^3
• Polarizability: 24.561998 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.409

Product Information

• Purity: 95%; 98%