8-ethyl-2-(2-methylphenyl)quinoline-4-carboxylic acid

• ChemBase ID: 57059
• Molecular Formular: C19H17NO2
• Molecular Mass: 291.34378
• Monoisotopic Mass: 291.12592879
• SMILES: c1cc(c2c(c1)c(cc(n2)c1ccccc1C)C(=O)O)CC
• Canonical SMILES: CCc1cccc2c1nc(cc2C(=O)O)c1ccccc1C
• InChI: InChI=1S/C19H17NO2/c1-3-13-8-6-10-15-16(19(21)22)11-17(20-18(13)15)14-9-5-4-7-12(14)2/h4-11H,3H2,1-2H3,(H,21,22)
• InChIKey: GITXONJUANHELJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-ethyl-2-(2-methylphenyl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 8-ethyl-2-(2-methylphenyl)quinoline-4-carboxylic acid
• Synonyms: 8-Ethyl-2-(2-methylphenyl)quinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD03422047
• PubChem SID: 162061822
• PubChem CID: 1533767

CALCULATED PROPERTIES

• Acid pKa: 3.5817723
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3750405
• LogD (pH = 7.4): 1.9419259
• Log P: 5.2929707
• Molar Refractivity: 86.6831 cm^3
• Polarizability: 35.696743 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