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

• ChemBase ID: 280080
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: c1(c(c2c(nc1)ccc(c2)C)O)C(=O)O
• Canonical SMILES: Cc1ccc2c(c1)c(O)c(cn2)C(=O)O
• InChI: InChI=1S/C11H9NO3/c1-6-2-3-9-7(4-6)10(13)8(5-12-9)11(14)15/h2-5H,1H3,(H,12,13)(H,14,15)
• InChIKey: MBHYBSDKDMRZAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 35973-18-3
• MDL Number: MFCD00454147
• PubChem SID: 180665611
• PubChem CID: 253823

CALCULATED PROPERTIES

• Acid pKa: 3.7231576
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6494582
• LogD (pH = 7.4): -0.72837794
• Log P: 2.6483395
• Molar Refractivity: 54.2576 cm^3
• Polarizability: 21.636148 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 269 - 271°C
• Hydrophobicity(logP): 3.651

Product Information

• Purity: 95%; 98%