4-hydroxy-7-methylquinoline-3-carboxylic acid

• ChemBase ID: 804588
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: c1(cc2c(cc1)c(c(cn2)C(=O)O)O)C
• Canonical SMILES: Cc1ccc2c(c1)ncc(c2O)C(=O)O
• InChI: InChI=1S/C11H9NO3/c1-6-2-3-7-9(4-6)12-5-8(10(7)13)11(14)15/h2-5H,1H3,(H,12,13)(H,14,15)
• InChIKey: RYVUQGFVQHXYKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-7-methylquinoline-3-carboxylic acid
• IUPAC Traditional name: 4-hydroxy-7-methylquinoline-3-carboxylic acid
• Synonyms: 4-HYDROXY-7-METHYL-3-QUINOLINECARBOXYLIC ACID

Database IDs

• CAS Number: 51726-77-3

CALCULATED PROPERTIES

• Acid pKa: 3.777833
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.663359
• LogD (pH = 7.4): -0.72377145
• Log P: 2.6483395
• Molar Refractivity: 54.2576 cm^3
• Polarizability: 21.635847 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%