5-(2-chlorophenyl)pyridine-3-carboxylic acid

• ChemBase ID: 811605
• Molecular Formular: C12H8ClNO2
• Molecular Mass: 233.65042
• Monoisotopic Mass: 233.02435618
• SMILES: OC(=O)c1cc(cnc1)c1c(cccc1)Cl
• Canonical SMILES: Clc1ccccc1c1cncc(c1)C(=O)O
• InChI: InChI=1S/C12H8ClNO2/c13-11-4-2-1-3-10(11)8-5-9(12(15)16)7-14-6-8/h1-7H,(H,15,16)
• InChIKey: HEDDIFGTGPJAQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-chlorophenyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-(2-chlorophenyl)pyridine-3-carboxylic acid
• Synonyms: 5-(2-CHLOROPHENYL)NICOTINIC ACID

Database IDs

• CAS Number: 893735-02-9

CALCULATED PROPERTIES

• Acid pKa: 3.9348695
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8891551
• LogD (pH = 7.4): -0.6292646
• Log P: 2.3138006
• Molar Refractivity: 61.0983 cm^3
• Polarizability: 24.57279 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%