6-ethyl-2-methylquinoline-3-carboxylic acid

• ChemBase ID: 806637
• Molecular Formular: C13H13NO2
• Molecular Mass: 215.24782
• Monoisotopic Mass: 215.09462866
• SMILES: c1cc2c(cc1CC)cc(c(n2)C)C(=O)O
• Canonical SMILES: CCc1ccc2c(c1)cc(c(n2)C)C(=O)O
• InChI: InChI=1S/C13H13NO2/c1-3-9-4-5-12-10(6-9)7-11(13(15)16)8(2)14-12/h4-7H,3H2,1-2H3,(H,15,16)
• InChIKey: WZUBVPVDDWQDFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-2-methylquinoline-3-carboxylic acid
• IUPAC Traditional name: 6-ethyl-2-methylquinoline-3-carboxylic acid
• Synonyms: 6-ETHYL-2-METHYLQUINOLINE-3-CARBOXYLIC ACID

Database IDs

• CAS Number: 92513-36-5

CALCULATED PROPERTIES

• Acid pKa: 2.0664523
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.91096926
• LogD (pH = 7.4): -0.41764933
• Log P: 1.3019067
• Molar Refractivity: 61.4692 cm^3
• Polarizability: 24.646448 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%