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

• ChemBase ID: 289871
• Molecular Formular: C14H19NO4
• Molecular Mass: 265.30496
• Monoisotopic Mass: 265.13140809
• SMILES: O=C(OC)CC1NCCc2c1cc(OC)c(OC)c2
• Canonical SMILES: COC(=O)CC1NCCc2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C14H19NO4/c1-17-12-6-9-4-5-15-11(8-14(16)19-3)10(9)7-13(12)18-2/h6-7,11,15H,4-5,8H2,1-3H3
• InChIKey: NVXHORURRXLOGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 263570-28-1
• PubChem SID: 180675402
• PubChem CID: 3416224

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3889323
• LogD (pH = 7.4): 0.34242225
• Log P: 1.1767977
• Molar Refractivity: 70.7653 cm^3
• Polarizability: 27.909592 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%