8-ethyl-2-methylquinoline-4-carboxylic acid

• ChemBase ID: 57014
• Molecular Formular: C13H13NO2
• Molecular Mass: 215.24782
• Monoisotopic Mass: 215.09462866
• SMILES: c1cc(c2c(c1)c(cc(n2)C)C(=O)O)CC
• Canonical SMILES: CCc1cccc2c1nc(C)cc2C(=O)O
• InChI: InChI=1S/C13H13NO2/c1-3-9-5-4-6-10-11(13(15)16)7-8(2)14-12(9)10/h4-7H,3H2,1-2H3,(H,15,16)
• InChIKey: JNKCJGCFXQNMTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-ethyl-2-methylquinoline-4-carboxylic acid
• IUPAC Traditional name: 8-ethyl-2-methylquinoline-4-carboxylic acid
• Synonyms: 8-Ethyl-2-methylquinoline-4-carboxylic acid

Database IDs

• CAS Number: 288151-72-4
• MDL Number: MFCD03946400
• PubChem SID: 162061777
• PubChem CID: 1531595

CALCULATED PROPERTIES

• Acid pKa: 3.7342622
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9683077
• LogD (pH = 7.4): -0.46955058
• Log P: 2.5808153
• Molar Refractivity: 61.4692 cm^3
• Polarizability: 24.650585 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