8-chloro-2-[4-(propan-2-yl)phenyl]quinoline-4-carboxylic acid

• ChemBase ID: 25572
• Molecular Formular: C19H16ClNO2
• Molecular Mass: 325.78884
• Monoisotopic Mass: 325.08695644
• SMILES: n1c2c(c(cc1c1ccc(cc1)C(C)C)C(=O)O)cccc2Cl
• Canonical SMILES: OC(=O)c1cc(nc2c1cccc2Cl)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C19H16ClNO2/c1-11(2)12-6-8-13(9-7-12)17-10-15(19(22)23)14-4-3-5-16(20)18(14)21-17/h3-11H,1-2H3,(H,22,23)
• InChIKey: RYQQAQNEDFHGGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-2-[4-(propan-2-yl)phenyl]quinoline-4-carboxylic acid
• IUPAC Traditional name: 8-chloro-2-(4-isopropylphenyl)quinoline-4-carboxylic acid
• Synonyms: 8-Chloro-2-(4-isopropylphenyl)quinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD03422138
• PubChem SID: 160988879
• PubChem CID: 4675156

CALCULATED PROPERTIES

• Acid pKa: 3.5624218
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7386994
• LogD (pH = 7.4): 2.3147163
• Log P: 5.670613
• Molar Refractivity: 90.9953 cm^3
• Polarizability: 37.592213 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false