2-hydroxy-7-methylquinoline-3-carboxylic acid

• ChemBase ID: 35793
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: c1(c(nc2c(c1)ccc(c2)C)O)C(=O)O
• Canonical SMILES: Cc1ccc2c(c1)nc(c(c2)C(=O)O)O
• InChI: InChI=1S/C11H9NO3/c1-6-2-3-7-5-8(11(14)15)10(13)12-9(7)4-6/h2-5H,1H3,(H,12,13)(H,14,15)
• InChIKey: UXAQYUDMBYSMOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-7-methylquinoline-3-carboxylic acid
• IUPAC Traditional name: 2-hydroxy-7-methylquinoline-3-carboxylic acid
• Synonyms: 2-Hydroxy-7-methylquinoline-3-carboxylic acid

Database IDs

• MDL Number: MFCD12027396
• PubChem SID: 160999100
• PubChem CID: 788671

CALCULATED PROPERTIES

• Acid pKa: 3.500519
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.247387
• LogD (pH = 7.4): -0.13373467
• Log P: 3.242797
• Molar Refractivity: 54.5711 cm^3
• Polarizability: 21.637634 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