6,7-dimethoxy-1-(pyridin-4-yl)-1,2,3,4-tetrahydroisoquinoline dihydrochloride

• ChemBase ID: 14965
• Molecular Formular: C16H20Cl2N2O2
• Molecular Mass: 343.2482
• Monoisotopic Mass: 342.09018325
• SMILES: c12C(c3ccncc3)NCCc1cc(c(c2)OC)OC.Cl.Cl
• Canonical SMILES: COc1cc2c(cc1OC)CCNC2c1ccncc1.Cl.Cl
• InChI: InChI=1S/C16H18N2O2.2ClH/c1-19-14-9-12-5-8-18-16(11-3-6-17-7-4-11)13(12)10-15(14)20-2;;/h3-4,6-7,9-10,16,18H,5,8H2,1-2H3;2*1H
• InChIKey: PYZJOSDWHSYBKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-1-(pyridin-4-yl)-1,2,3,4-tetrahydroisoquinoline dihydrochloride
• IUPAC Traditional name: 6,7-dimethoxy-1-(pyridin-4-yl)-1,2,3,4-tetrahydroisoquinoline dihydrochloride
• Synonyms: 6,7-Dimethoxy-1-(4-pyridyl)-1,2,3,4-tetrahydro-isoquinoline dihydrochloride

Database IDs

• MDL Number: MFCD01106957
• PubChem SID: 160978272
• PubChem CID: 45074907

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.75857216
• LogD (pH = 7.4): 0.9721196
• Log P: 1.8227084
• Molar Refractivity: 77.6679 cm^3
• Polarizability: 30.294758 Å^3
• Polar Surface Area: 43.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false