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

• ChemBase ID: 233297
• Molecular Formular: C14H20ClNO4
• Molecular Mass: 301.7659
• Monoisotopic Mass: 301.10808581
• SMILES: c12C(CC(=O)OC)NCCc2cc(c(c1)OC)OC.Cl
• Canonical SMILES: COC(=O)CC1NCCc2c1cc(OC)c(c2)OC.Cl
• InChI: InChI=1S/C14H19NO4.ClH/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;1H
• InChIKey: SEDWDGKSQQQPBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08447217
• PubChem SID: 164289207
• PubChem CID: 20847993

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

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 1.472

Product Information

• Purity: 95%
• Salt Data: HCl