methyl 4-hydroxy-2-methylquinoline-6-carboxylate

• ChemBase ID: 119864
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: c12c(nc(cc2O)C)ccc(c1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc2c(c1)c(O)cc(n2)C
• InChI: InChI=1S/C12H11NO3/c1-7-5-11(14)9-6-8(12(15)16-2)3-4-10(9)13-7/h3-6H,1-2H3,(H,13,14)
• InChIKey: CYEOHPNHZLBIFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-hydroxy-2-methylquinoline-6-carboxylate
• IUPAC Traditional name: methyl 4-hydroxy-2-methylquinoline-6-carboxylate
• Synonyms: methyl 4-hydroxy-2-methylquinoline-6-carboxylate

Database IDs

• PubChem SID: 162108191
• PubChem CID: 650576

CALCULATED PROPERTIES

• Acid pKa: 10.1142845
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9612517
• LogD (pH = 7.4): 1.9613469
• Log P: 1.9621823
• Molar Refractivity: 58.577 cm^3
• Polarizability: 23.726469 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true