2-(2-ethoxyphenyl)-6-methylquinoline-4-carboxylic acid

• ChemBase ID: 25366
• Molecular Formular: C19H17NO3
• Molecular Mass: 307.34318
• Monoisotopic Mass: 307.12084341
• SMILES: c1(nc2c(c(c1)C(=O)O)cc(cc2)C)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1nc2ccc(cc2c(c1)C(=O)O)C
• InChI: InChI=1S/C19H17NO3/c1-3-23-18-7-5-4-6-13(18)17-11-15(19(21)22)14-10-12(2)8-9-16(14)20-17/h4-11H,3H2,1-2H3,(H,21,22)
• InChIKey: IGCJSVUVADETMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-ethoxyphenyl)-6-methylquinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(2-ethoxyphenyl)-6-methylquinoline-4-carboxylic acid
• Synonyms: 2-(2-Ethoxyphenyl)-6-methylquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD03420011
• PubChem SID: 160988673
• PubChem CID: 3942813

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 3.575405
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6126137
• LogD (pH = 7.4): 1.1818168
• Log P: 4.534117
• Molar Refractivity: 88.2527 cm^3
• Polarizability: 36.404396 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false