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

• ChemBase ID: 10810
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: c1(c2c(nc(c1)C)ccc(c2)O)C(=O)O
• Canonical SMILES: Oc1ccc2c(c1)c(cc(n2)C)C(=O)O
• InChI: InChI=1S/C11H9NO3/c1-6-4-9(11(14)15)8-5-7(13)2-3-10(8)12-6/h2-5,13H,1H3,(H,14,15)
• InChIKey: ZMFWTUBNIJBJDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-2-methylquinoline-4-carboxylic acid
• IUPAC Traditional name: 6-hydroxy-2-methylquinoline-4-carboxylic acid
• Synonyms: 6-Hydroxy-2-methylquinoline-4-carboxylic acid

Database IDs

• CAS Number: 50741-53-2
• MDL Number: MFCD00459572
• PubChem SID: 160974117
• PubChem CID: 780671

CALCULATED PROPERTIES

• Acid pKa: 3.7748094
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.29207313
• LogD (pH = 7.4): -1.7325597
• Log P: 1.2716368
• Molar Refractivity: 53.8079 cm^3
• Polarizability: 21.635998 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