methyl 4-hydroxy-2-methylquinoline-3-carboxylate

• ChemBase ID: 815684
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: c1cc2c(cc1)c(c(c(n2)C)C(=O)OC)O
• Canonical SMILES: COC(=O)c1c(C)nc2c(c1O)cccc2
• InChI: InChI=1S/C12H11NO3/c1-7-10(12(15)16-2)11(14)8-5-3-4-6-9(8)13-7/h3-6H,1-2H3,(H,13,14)
• InChIKey: XSWODDQKGOXFFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-hydroxy-2-methylquinoline-3-carboxylate
• IUPAC Traditional name: methyl 4-hydroxy-2-methylquinoline-3-carboxylate
• Synonyms: methyl 4-hydroxy-2-methylquinoline-3-carboxylate

Database IDs

• CAS Number: 50593-07-2

CALCULATED PROPERTIES

• Acid pKa: 10.649265
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6119406
• LogD (pH = 7.4): 2.6119359
• Log P: 2.6121824
• Molar Refractivity: 58.577 cm^3
• Polarizability: 23.732395 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%