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

• ChemBase ID: 229699
• Molecular Formular: C15H17NO2S
• Molecular Mass: 275.36598
• Monoisotopic Mass: 275.09799979
• SMILES: c12C(c3sccc3)NCCc2cc(c(c1)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)CCNC2c1cccs1
• InChI: InChI=1S/C15H17NO2S/c1-17-12-8-10-5-6-16-15(14-4-3-7-19-14)11(10)9-13(12)18-2/h3-4,7-9,15-16H,5-6H2,1-2H3
• InChIKey: GLXRHRXCWKOJAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03725190
• PubChem SID: 164285609
• PubChem CID: 2997669

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.44837335
• LogD (pH = 7.4): 2.1826308
• Log P: 2.953262
• Molar Refractivity: 76.7147 cm^3
• Polarizability: 29.844906 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 115°C
• Hydrophobicity(logP): 2.457

Product Information

• Purity: 95%