6-ethyl-2-methylquinoline-4-carboxylic acid

• ChemBase ID: 57013
• Molecular Formular: C13H13NO2
• Molecular Mass: 215.24782
• Monoisotopic Mass: 215.09462866
• SMILES: c1(ccc2c(c1)c(cc(n2)C)C(=O)O)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)O
• InChI: InChI=1S/C13H13NO2/c1-3-9-4-5-12-10(7-9)11(13(15)16)6-8(2)14-12/h4-7H,3H2,1-2H3,(H,15,16)
• InChIKey: KWMQXUJWBOCQSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-2-methylquinoline-4-carboxylic acid
• IUPAC Traditional name: 6-ethyl-2-methylquinoline-4-carboxylic acid
• Synonyms: 6-Ethyl-2-methylquinoline-4-carboxylic acid

Database IDs

• CAS Number: 590376-60-6
• MDL Number: MFCD03946399
• PubChem SID: 162061776
• PubChem CID: 4234840

CALCULATED PROPERTIES

• Acid pKa: 3.7829328
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9645367
• LogD (pH = 7.4): -0.47057843
• Log P: 2.5174687
• Molar Refractivity: 61.4692 cm^3
• Polarizability: 24.649006 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false