6-chloro-5-phenylpyridine-2-carboxylic acid

• ChemBase ID: 288174
• Molecular Formular: C12H8ClNO2
• Molecular Mass: 233.65042
• Monoisotopic Mass: 233.02435618
• SMILES: O=C(O)c1nc(Cl)c(c2ccccc2)cc1
• Canonical SMILES: Clc1nc(ccc1c1ccccc1)C(=O)O
• InChI: InChI=1S/C12H8ClNO2/c13-11-9(8-4-2-1-3-5-8)6-7-10(14-11)12(15)16/h1-7H,(H,15,16)
• InChIKey: ZQVTXPUVKSEURY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-5-phenylpyridine-2-carboxylic acid
• IUPAC Traditional name: 6-chloro-5-phenylpyridine-2-carboxylic acid
• Synonyms: 6-Chloro-5-phenylpicolinic acid

Database IDs

• CAS Number: 1214352-99-4
• PubChem SID: 180673705
• PubChem CID: 46314706

CALCULATED PROPERTIES

• Acid pKa: 3.6235507
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3963501
• LogD (pH = 7.4): -0.06476433
• Log P: 3.270454
• Molar Refractivity: 61.7876 cm^3
• Polarizability: 24.645042 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%