8-chloro-2-(4-propylphenyl)quinoline-4-carboxylic acid

• ChemBase ID: 25570
• Molecular Formular: C19H16ClNO2
• Molecular Mass: 325.78884
• Monoisotopic Mass: 325.08695644
• SMILES: n1c2c(c(cc1c1ccc(cc1)CCC)C(=O)O)cccc2Cl
• Canonical SMILES: CCCc1ccc(cc1)c1cc(C(=O)O)c2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C19H16ClNO2/c1-2-4-12-7-9-13(10-8-12)17-11-15(19(22)23)14-5-3-6-16(20)18(14)21-17/h3,5-11H,2,4H2,1H3,(H,22,23)
• InChIKey: CDIRFXUYSUKDFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-2-(4-propylphenyl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 8-chloro-2-(4-propylphenyl)quinoline-4-carboxylic acid
• Synonyms: 8-Chloro-2-(4-propylphenyl)quinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD03422136
• PubChem SID: 160988877
• PubChem CID: 4505858

CALCULATED PROPERTIES

• Acid pKa: 3.5624266
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.896251
• LogD (pH = 7.4): 2.4722667
• Log P: 5.8281627
• Molar Refractivity: 91.0477 cm^3
• Polarizability: 37.592815 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false