ethyl 6,7-dimethoxyisoquinoline-3-carboxylate

• ChemBase ID: 799037
• Molecular Formular: C14H15NO4
• Molecular Mass: 261.2732
• Monoisotopic Mass: 261.10010797
• SMILES: c1(cc2c(cc1OC)cc(nc2)C(=O)OCC)OC
• Canonical SMILES: CCOC(=O)c1ncc2c(c1)cc(c(c2)OC)OC
• InChI: InChI=1S/C14H15NO4/c1-4-19-14(16)11-5-9-6-12(17-2)13(18-3)7-10(9)8-15-11/h5-8H,4H2,1-3H3
• InChIKey: ZJPXZSQGJBLSCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6,7-dimethoxyisoquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 6,7-dimethoxyisoquinoline-3-carboxylate
• Synonyms: ethyl 6,7-dimethoxyisoquinoline-3-carboxylate

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9736966
• LogD (pH = 7.4): 1.9758158
• Log P: 1.9758428
• Molar Refractivity: 69.6796 cm^3
• Polarizability: 28.238989 Å^3
• Polar Surface Area: 57.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%