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

• ChemBase ID: 289362
• Molecular Formular: C15H21NO4
• Molecular Mass: 279.33154
• Monoisotopic Mass: 279.14705816
• SMILES: O=C(OCC)CC1NCCc2c1cc(OC)c(OC)c2
• Canonical SMILES: CCOC(=O)CC1NCCc2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C15H21NO4/c1-4-20-15(17)9-12-11-8-14(19-3)13(18-2)7-10(11)5-6-16-12/h7-8,12,16H,4-6,9H2,1-3H3
• InChIKey: RLUWHGCQILMZMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate
• IUPAC Traditional name: ethyl 2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate
• Synonyms: Ethyl 2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate

Database IDs

• CAS Number: 14028-68-3
• PubChem SID: 180674893
• PubChem CID: 11129652

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0321183
• LogD (pH = 7.4): 0.6992368
• Log P: 1.5336057
• Molar Refractivity: 75.5139 cm^3
• Polarizability: 29.746174 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%