(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methanamine dihydrochloride

• ChemBase ID: 810532
• Molecular Formular: C12H18Cl2N2O2
• Molecular Mass: 293.18952
• Monoisotopic Mass: 292.07453319
• SMILES: Cl.Cl.c1(cc2c(cc1OC)CCN=C2CN)OC
• Canonical SMILES: NCC1=NCCc2c1cc(OC)c(c2)OC.Cl.Cl
• InChI: InChI=1S/C12H16N2O2.2ClH/c1-15-11-5-8-3-4-14-10(7-13)9(8)6-12(11)16-2;;/h5-6H,3-4,7,13H2,1-2H3;2*1H
• InChIKey: JYECSTOOTWFROV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methanamine dihydrochloride
• IUPAC Traditional name: (6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methanamine dihydrochloride
• Synonyms: 1-(AMINOMETHYL)-3,4-DIHYDRO-6,7-DIMETHOXY-ISOQUINOLINE DIHYDROCHLORIDE

Database IDs

• CAS Number: 92788-84-6

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2281373
• LogD (pH = 7.4): -0.49911174
• Log P: 0.56764704
• Molar Refractivity: 63.0103 cm^3
• Polarizability: 24.162737 Å^3
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%