4-hydroxy-5,8-dimethylquinoline-3-carboxylic acid

• ChemBase ID: 813496
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: c1c(c2c(c(c1)C)c(c(cn2)C(=O)O)O)C
• Canonical SMILES: OC(=O)c1cnc2c(c1O)c(C)ccc2C
• InChI: InChI=1S/C12H11NO3/c1-6-3-4-7(2)10-9(6)11(14)8(5-13-10)12(15)16/h3-5H,1-2H3,(H,13,14)(H,15,16)
• InChIKey: DJOCEZXDNSFDGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-5,8-dimethylquinoline-3-carboxylic acid
• IUPAC Traditional name: 4-hydroxy-5,8-dimethylquinoline-3-carboxylic acid
• Synonyms: 5,8-DIMETHYL-4-HYDROXYQUINOLINE-3-CARBOXYLIC ACID

Database IDs

• CAS Number: 303010-02-8

CALCULATED PROPERTIES

• Acid pKa: 1.6284417
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1794943
• LogD (pH = 7.4): -0.20931496
• Log P: 2.7866945
• Molar Refractivity: 59.2988 cm^3
• Polarizability: 23.400427 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%