6-ethylquinoline-3-carboxylic acid

• ChemBase ID: 805290
• Molecular Formular: C12H11NO2
• Molecular Mass: 201.22124
• Monoisotopic Mass: 201.0789786
• SMILES: c1cc2c(cc1CC)cc(cn2)C(=O)O
• Canonical SMILES: CCc1ccc2c(c1)cc(cn2)C(=O)O
• InChI: InChI=1S/C12H11NO2/c1-2-8-3-4-11-9(5-8)6-10(7-13-11)12(14)15/h3-7H,2H2,1H3,(H,14,15)
• InChIKey: FKFYNCQFWITRCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethylquinoline-3-carboxylic acid
• IUPAC Traditional name: 6-ethylquinoline-3-carboxylic acid
• Synonyms: 6-ETHYLQUINOLINE-3-CARBOXYLIC ACID

Database IDs

• CAS Number: 948289-98-3

CALCULATED PROPERTIES

• Acid pKa: 3.988443
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.991362
• LogD (pH = 7.4): -0.53784615
• Log P: 2.3433626
• Molar Refractivity: 56.8777 cm^3
• Polarizability: 22.881195 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%