2-chloro-5-phenylpyridine-4-carboxylic acid

• ChemBase ID: 290925
• Molecular Formular: C12H8ClNO2
• Molecular Mass: 233.65042
• Monoisotopic Mass: 233.02435618
• SMILES: O=C(O)c1c(c2ccccc2)cnc(Cl)c1
• Canonical SMILES: Clc1ncc(c(c1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C12H8ClNO2/c13-11-6-9(12(15)16)10(7-14-11)8-4-2-1-3-5-8/h1-7H,(H,15,16)
• InChIKey: QFOXJKVKVWPVNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-phenylpyridine-4-carboxylic acid
• IUPAC Traditional name: 2-chloro-5-phenylpyridine-4-carboxylic acid
• Synonyms: 2-Chloro-5-phenylisonicotinic acid

Database IDs

• CAS Number: 1214323-23-5
• PubChem SID: 180676456
• PubChem CID: 46314707

CALCULATED PROPERTIES

• Acid pKa: 3.5365791
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.92811036
• LogD (pH = 7.4): -0.47953567
• Log P: 2.8846035
• Molar Refractivity: 62.1596 cm^3
• Polarizability: 24.633669 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%