ethyl 4-hydroxy-6-methoxyquinoline-3-carboxylate

• ChemBase ID: 119866
• Molecular Formular: C13H13NO4
• Molecular Mass: 247.24662
• Monoisotopic Mass: 247.0844579
• SMILES: c1(c(c2c(nc1)ccc(c2)OC)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc2c(c1O)cc(cc2)OC
• InChI: InChI=1S/C13H13NO4/c1-3-18-13(16)10-7-14-11-5-4-8(17-2)6-9(11)12(10)15/h4-7H,3H2,1-2H3,(H,14,15)
• InChIKey: VNGGYIBIGOOVNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-hydroxy-6-methoxyquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 4-hydroxy-6-methoxyquinoline-3-carboxylate
• Synonyms: ethyl 4-hydroxy-6-methoxyquinoline-3-carboxylate

Database IDs

• CAS Number: 77156-78-6
• PubChem SID: 162108009
• PubChem CID: 228284

CALCULATED PROPERTIES

• Acid pKa: 10.666487
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.679876
• LogD (pH = 7.4): 2.6797168
• Log P: 2.6799488
• Molar Refractivity: 65.1973 cm^3
• Polarizability: 26.32896 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%