6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline hydrochloride

• ChemBase ID: 12568
• Molecular Formular: C17H20ClNO2
• Molecular Mass: 305.7992
• Monoisotopic Mass: 305.11825657
• SMILES: c1(cc2c(cc1OC)CCNC2c1ccccc1)OC.Cl
• Canonical SMILES: COc1cc2c(cc1OC)CCNC2c1ccccc1.Cl
• InChI: InChI=1S/C17H19NO2.ClH/c1-19-15-10-13-8-9-18-17(12-6-4-3-5-7-12)14(13)11-16(15)20-2;/h3-7,10-11,17-18H,8-9H2,1-2H3;1H
• InChIKey: XCBCMNDFDVDUDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline hydrochloride
• IUPAC Traditional name: 6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline hydrochloride
• Synonyms: 6,7-Dimethoxy-1-phenyl-1,2,3,4-tetrahydro-isoquinoline hydrochloride; 6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline hydrochloride

Database IDs

• CAS Number: 63768-20-7
• MDL Number: MFCD00800512
• PubChem SID: 160975875
• PubChem CID: 12627730

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.22716081
• LogD (pH = 7.4): 1.8965186
• Log P: 3.0403807
• Molar Refractivity: 79.8248 cm^3
• Polarizability: 31.209322 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Salt Data: HCl