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

• ChemBase ID: 187070
• Molecular Formular: C13H13NO3
• Molecular Mass: 231.24722
• Monoisotopic Mass: 231.08954328
• SMILES: c12c(c(c(nc1ccc(c2)C(=O)O)C)CC)O
• Canonical SMILES: CCc1c(C)nc2c(c1O)cc(cc2)C(=O)O
• InChI: InChI=1S/C13H13NO3/c1-3-9-7(2)14-11-5-4-8(13(16)17)6-10(11)12(9)15/h4-6H,3H2,1-2H3,(H,14,15)(H,16,17)
• InChIKey: IXTBXFWXCNAUQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-4-hydroxy-2-methylquinoline-6-carboxylic acid
• IUPAC Traditional name: 3-ethyl-4-hydroxy-2-methylquinoline-6-carboxylic acid

Database IDs

• PubChem SID: 164242980
• PubChem CID: 768484

CALCULATED PROPERTIES

• Acid pKa: 4.2173977
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1160222
• LogD (pH = 7.4): -0.54931587
• Log P: 2.1873767
• Molar Refractivity: 63.4501 cm^3
• Polarizability: 25.234974 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Tautomers
• Classification: Derivatives & analogs of Natural Compounds