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

• ChemBase ID: 24668
• Molecular Formular: C18H15NO2
• Molecular Mass: 277.3172
• Monoisotopic Mass: 277.11027873
• SMILES: c1(cc(nc2c1cccc2)c1ccc(cc1)CC)C(=O)O
• Canonical SMILES: CCc1ccc(cc1)c1nc2ccccc2c(c1)C(=O)O
• InChI: InChI=1S/C18H15NO2/c1-2-12-7-9-13(10-8-12)17-11-15(18(20)21)14-5-3-4-6-16(14)19-17/h3-11H,2H2,1H3,(H,20,21)
• InChIKey: RETVXMLZGMOFQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00781757
• PubChem SID: 160987975
• PubChem CID: 624060

CALCULATED PROPERTIES

• Acid pKa: 3.5732613
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8469224
• LogD (pH = 7.4): 1.4234523
• Log P: 4.779549
• Molar Refractivity: 81.6419 cm^3
• Polarizability: 33.93113 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false