ethyl 3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)propanoate hydrochloride

• ChemBase ID: 208196
• Molecular Formular: C16H24ClNO4
• Molecular Mass: 329.81906
• Monoisotopic Mass: 329.13938593
• SMILES: c12c(cc(c(c1)OC)OC)CCN(C2)CCC(=O)OCC.Cl
• Canonical SMILES: CCOC(=O)CCN1CCc2c(C1)cc(c(c2)OC)OC.Cl
• InChI: InChI=1S/C16H23NO4.ClH/c1-4-21-16(18)6-8-17-7-5-12-9-14(19-2)15(20-3)10-13(12)11-17;/h9-10H,4-8,11H2,1-3H3;1H
• InChIKey: STEMEJXQDGVAHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)propanoate hydrochloride
• IUPAC Traditional name: ethyl 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoate hydrochloride

Database IDs

• PubChem SID: 164264106
• PubChem CID: 13928891

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.10899752
• LogD (pH = 7.4): 1.5174425
• Log P: 1.8568866
• Molar Refractivity: 81.1384 cm^3
• Polarizability: 31.584286 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds