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

• ChemBase ID: 235009
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: c1(c(nc2c(c1C)cccc2)O)C(=O)O
• Canonical SMILES: OC(=O)c1c(O)nc2c(c1C)cccc2
• InChI: InChI=1S/C11H9NO3/c1-6-7-4-2-3-5-8(7)12-10(13)9(6)11(14)15/h2-5H,1H3,(H,12,13)(H,14,15)
• InChIKey: YRDMEJCIOSSLMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11557114
• PubChem SID: 164290919
• PubChem CID: 11850972

CALCULATED PROPERTIES

• Acid pKa: 3.3363104
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0572008
• LogD (pH = 7.4): -0.18386294
• Log P: 3.0851345
• Molar Refractivity: 54.5711 cm^3
• Polarizability: 21.637966 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 254 - 256°C
• Hydrophobicity(logP): 3.351

Product Information

• Purity: 95%