8-ethyl-2-(pyridin-3-yl)quinoline-4-carboxylic acid

• ChemBase ID: 57066
• Molecular Formular: C17H14N2O2
• Molecular Mass: 278.30526
• Monoisotopic Mass: 278.1055277
• SMILES: c1cc(c2c(c1)c(cc(n2)c1cnccc1)C(=O)O)CC
• Canonical SMILES: CCc1cccc2c1nc(cc2C(=O)O)c1cccnc1
• InChI: InChI=1S/C17H14N2O2/c1-2-11-5-3-7-13-14(17(20)21)9-15(19-16(11)13)12-6-4-8-18-10-12/h3-10H,2H2,1H3,(H,20,21)
• InChIKey: JVOGUXISJHCJGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-ethyl-2-(pyridin-3-yl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 8-ethyl-2-(pyridin-3-yl)quinoline-4-carboxylic acid
• Synonyms: 8-Ethyl-2-pyridin-3-ylquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD05175419
• PubChem SID: 162061829
• PubChem CID: 4314874

CALCULATED PROPERTIES

• Acid pKa: 3.4934409
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7387546
• LogD (pH = 7.4): 0.2556203
• Log P: 2.70528
• Molar Refractivity: 79.485 cm^3
• Polarizability: 32.99117 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false