2-(4-ethylphenyl)-8-methylquinoline-4-carboxylic acid

• ChemBase ID: 25386
• Molecular Formular: C19H17NO2
• Molecular Mass: 291.34378
• Monoisotopic Mass: 291.12592879
• SMILES: n1c2c(c(cc1c1ccc(cc1)CC)C(=O)O)cccc2C
• Canonical SMILES: CCc1ccc(cc1)c1cc(C(=O)O)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C19H17NO2/c1-3-13-7-9-14(10-8-13)17-11-16(19(21)22)15-6-4-5-12(2)18(15)20-17/h4-11H,3H2,1-2H3,(H,21,22)
• InChIKey: RECUOGALSOTYHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethylphenyl)-8-methylquinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(4-ethylphenyl)-8-methylquinoline-4-carboxylic acid
• Synonyms: 2-(4-Ethylphenyl)-8-methylquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD03074913
• PubChem SID: 160988693
• PubChem CID: 1229921

CALCULATED PROPERTIES

• Acid pKa: 3.5888848
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3762875
• LogD (pH = 7.4): 1.9423853
• Log P: 5.2929707
• Molar Refractivity: 86.6831 cm^3
• Polarizability: 35.695576 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