8-ethylquinoline-3-carboxylic acid

• ChemBase ID: 805341
• Molecular Formular: C12H11NO2
• Molecular Mass: 201.22124
• Monoisotopic Mass: 201.0789786
• SMILES: c1c(c2c(cc1)cc(cn2)C(=O)O)CC
• Canonical SMILES: CCc1cccc2c1ncc(c2)C(=O)O
• InChI: InChI=1S/C12H11NO2/c1-2-8-4-3-5-9-6-10(12(14)15)7-13-11(8)9/h3-7H,2H2,1H3,(H,14,15)
• InChIKey: RIMBRLWKVBSXGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-ethylquinoline-3-carboxylic acid
• IUPAC Traditional name: 8-ethylquinoline-3-carboxylic acid
• Synonyms: 8-ETHYLQUINOLINE-3-CARBOXYLIC ACID

Database IDs

• CAS Number: 71082-56-9

CALCULATED PROPERTIES

• Acid pKa: 3.931681
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9886904
• LogD (pH = 7.4): -0.53968805
• Log P: 2.4092247
• Molar Refractivity: 56.8777 cm^3
• Polarizability: 22.882837 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%