2-(4-butylphenyl)quinoline-4-carboxylic acid

• ChemBase ID: 25281
• Molecular Formular: C20H19NO2
• Molecular Mass: 305.37036
• Monoisotopic Mass: 305.14157885
• SMILES: c1(cc(nc2c1cccc2)c1ccc(cc1)CCCC)C(=O)O
• Canonical SMILES: CCCCc1ccc(cc1)c1nc2ccccc2c(c1)C(=O)O
• InChI: InChI=1S/C20H19NO2/c1-2-3-6-14-9-11-15(12-10-14)19-13-17(20(22)23)16-7-4-5-8-18(16)21-19/h4-5,7-13H,2-3,6H2,1H3,(H,22,23)
• InChIKey: YQHYGMJUUVXDQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-butylphenyl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(4-butylphenyl)quinoline-4-carboxylic acid
• Synonyms: 2-(4-Butylphenyl)quinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD01993642
• PubChem SID: 160988588
• PubChem CID: 1763612

CALCULATED PROPERTIES

• Acid pKa: 3.573208
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7360587
• LogD (pH = 7.4): 2.312589
• Log P: 5.6686864
• Molar Refractivity: 90.8439 cm^3
• Polarizability: 37.625027 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false