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

• ChemBase ID: 30349
• Molecular Formular: C17H19NO2
• Molecular Mass: 269.33826
• Monoisotopic Mass: 269.14157885
• SMILES: c12C(NCCc2cc(c(c1)OC)OC)c1ccccc1
• Canonical SMILES: COc1cc2c(cc1OC)CCNC2c1ccccc1
• InChI: InChI=1S/C17H19NO2/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
• InChIKey: GZGZWZVAJDFXJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 4118-36-9
• MDL Number: MFCD00218177
• PubChem SID: 160993656
• PubChem CID: 151186

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

Physical Property

• Melting Point: 111 - 113°C
• Partition Coefficient: 2.44
• Hydrophobicity(logP): 2.811

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%
• Classification: Derivatives & analogs of Natural Compounds