ethyl 1-(aminomethyl)-6,8-dimethoxyisoquinoline-4-carboxylate

• ChemBase ID: 806542
• Molecular Formular: C15H18N2O4
• Molecular Mass: 290.31442
• Monoisotopic Mass: 290.12665707
• SMILES: c1c(c2c(cc1OC)c(cnc2CN)C(=O)OCC)OC
• Canonical SMILES: CCOC(=O)c1cnc(c2c1cc(OC)cc2OC)CN
• InChI: InChI=1S/C15H18N2O4/c1-4-21-15(18)11-8-17-12(7-16)14-10(11)5-9(19-2)6-13(14)20-3/h5-6,8H,4,7,16H2,1-3H3
• InChIKey: YWERKLDMXHCBDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(aminomethyl)-6,8-dimethoxyisoquinoline-4-carboxylate
• IUPAC Traditional name: ethyl 1-(aminomethyl)-6,8-dimethoxyisoquinoline-4-carboxylate
• Synonyms: ETHYL 1-(AMINOMETHYL)-6,8-DIMETHOXYISOQUINOLINE-4-CARBOXYLATE

Database IDs

• CAS Number: 784127-15-7

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7972916
• LogD (pH = 7.4): -0.28532413
• Log P: 0.99723285
• Molar Refractivity: 78.0028 cm^3
• Polarizability: 31.603022 Å^3
• Polar Surface Area: 83.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%