6-ethyl-2-(pyridin-4-yl)quinoline-4-carboxylic acid

• ChemBase ID: 57050
• Molecular Formular: C17H14N2O2
• Molecular Mass: 278.30526
• Monoisotopic Mass: 278.1055277
• SMILES: c1(ccc2c(c1)c(cc(n2)c1ccncc1)C(=O)O)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)c1ccncc1)C(=O)O
• InChI: InChI=1S/C17H14N2O2/c1-2-11-3-4-15-13(9-11)14(17(20)21)10-16(19-15)12-5-7-18-8-6-12/h3-10H,2H2,1H3,(H,20,21)
• InChIKey: ZTMORCBSJDCVCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-2-(pyridin-4-yl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 6-ethyl-2-(pyridin-4-yl)quinoline-4-carboxylic acid
• Synonyms: 6-Ethyl-2-pyridin-4-ylquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD03120597
• PubChem SID: 162061813
• PubChem CID: 860390

CALCULATED PROPERTIES

• Acid pKa: 3.4262419
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7316852
• LogD (pH = 7.4): 0.25228623
• Log P: 2.7141242
• Molar Refractivity: 79.485 cm^3
• Polarizability: 32.987324 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