3-(4-chlorobenzoyl)pyridine-4-carboxylic acid

• ChemBase ID: 18942
• Molecular Formular: C13H8ClNO3
• Molecular Mass: 261.66052
• Monoisotopic Mass: 261.0192708
• SMILES: c1(C(=O)c2ccc(cc2)Cl)c(C(=O)O)ccnc1
• Canonical SMILES: Clc1ccc(cc1)C(=O)c1cnccc1C(=O)O
• InChI: InChI=1S/C13H8ClNO3/c14-9-3-1-8(2-4-9)12(16)11-7-15-6-5-10(11)13(17)18/h1-7H,(H,17,18)
• InChIKey: MBYIALAOJHGWFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorobenzoyl)pyridine-4-carboxylic acid
• IUPAC Traditional name: 3-(4-chlorobenzoyl)pyridine-4-carboxylic acid
• Synonyms: 3-(4-Chloro-benzoyl)-isonicotinic acid

Database IDs

• MDL Number: MFCD08445701
• PubChem SID: 160982249
• PubChem CID: 12574288

CALCULATED PROPERTIES

• Acid pKa: 3.8175626
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7847103
• LogD (pH = 7.4): -0.780811
• Log P: 2.476554
• Molar Refractivity: 66.5376 cm^3
• Polarizability: 25.32414 Å^3
• Polar Surface Area: 67.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false