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

• ChemBase ID: 25296
• Molecular Formular: C18H15NO3
• Molecular Mass: 293.3166
• Monoisotopic Mass: 293.10519335
• SMILES: c1(nc2c(c(c1)C(=O)O)cccc2)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1nc2ccccc2c(c1)C(=O)O
• InChI: InChI=1S/C18H15NO3/c1-2-22-17-10-6-4-8-13(17)16-11-14(18(20)21)12-7-3-5-9-15(12)19-16/h3-11H,2H2,1H3,(H,20,21)
• InChIKey: HKAYEAHVDMGFMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 444565-52-0
• MDL Number: MFCD01923254
• PubChem SID: 160988603
• PubChem CID: 874664

CALCULATED PROPERTIES

• Acid pKa: 3.5619977
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.086773
• LogD (pH = 7.4): 0.6641195
• Log P: 4.0206957
• Molar Refractivity: 83.2115 cm^3
• Polarizability: 34.640293 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false