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

• ChemBase ID: 57062
• Molecular Formular: C17H14N2O2
• Molecular Mass: 278.30526
• Monoisotopic Mass: 278.1055277
• SMILES: c1cc(c2c(c1)c(cc(n2)c1ccccn1)C(=O)O)CC
• Canonical SMILES: CCc1cccc2c1nc(cc2C(=O)O)c1ccccn1
• InChI: InChI=1S/C17H14N2O2/c1-2-11-6-5-7-12-13(17(20)21)10-15(19-16(11)12)14-8-3-4-9-18-14/h3-10H,2H2,1H3,(H,20,21)
• InChIKey: AFSFELQGBPAFLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05175418
• PubChem SID: 162061825
• PubChem CID: 1533764

CALCULATED PROPERTIES

• Acid pKa: 3.6751373
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0258586
• LogD (pH = 7.4): 0.5957264
• Log P: 3.562426
• Molar Refractivity: 79.113 cm^3
• Polarizability: 32.9963 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