2-hydroxy-8-methylquinoline-4-carboxylic acid

• ChemBase ID: 16614
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: c12c(nc(cc1C(=O)O)O)c(ccc2)C
• Canonical SMILES: Oc1cc(C(=O)O)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C11H9NO3/c1-6-3-2-4-7-8(11(14)15)5-9(13)12-10(6)7/h2-5H,1H3,(H,12,13)(H,14,15)
• InChIKey: BXJOSYYURXIQTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-8-methylquinoline-4-carboxylic acid
• IUPAC Traditional name: 2-hydroxy-8-methylquinoline-4-carboxylic acid
• Synonyms: 2-Hydroxy-8-methyl-quinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD00487553
• PubChem SID: 160979921
• PubChem CID: 1154353

CALCULATED PROPERTIES

• Acid pKa: 3.5546072
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6535526
• LogD (pH = 7.4): -0.76561207
• Log P: 2.592797
• Molar Refractivity: 54.5711 cm^3
• Polarizability: 21.640968 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false