ethyl 5,8-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate

• ChemBase ID: 800298
• Molecular Formular: C14H19NO4
• Molecular Mass: 265.30496
• Monoisotopic Mass: 265.13140809
• SMILES: c1c(c2c(c(c1)OC)CC(NC2)C(=O)OCC)OC
• Canonical SMILES: CCOC(=O)C1NCc2c(C1)c(OC)ccc2OC
• InChI: InChI=1S/C14H19NO4/c1-4-19-14(16)11-7-9-10(8-15-11)13(18-3)6-5-12(9)17-2/h5-6,11,15H,4,7-8H2,1-3H3
• InChIKey: HFXHWECLNXQJID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5,8-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 5,8-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
• Synonyms: 5,8-Dimethoxy-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid ethyl ester

Database IDs

• CAS Number: 198021-01-1

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3677152
• LogD (pH = 7.4): 1.4476615
• Log P: 1.4487822
• Molar Refractivity: 70.8896 cm^3
• Polarizability: 27.982407 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%