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

• ChemBase ID: 19027
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: c12cc(c(cc1CCNC2C)OC)OC
• Canonical SMILES: COc1cc2C(C)NCCc2cc1OC
• InChI: InChI=1S/C12H17NO2/c1-8-10-7-12(15-3)11(14-2)6-9(10)4-5-13-8/h6-8,13H,4-5H2,1-3H3
• InChIKey: HMYJLVDKPJHJCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00694774
• PubChem SID: 160982334
• PubChem CID: 10302

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4352932
• LogD (pH = 7.4): -0.10311112
• Log P: 1.6727157
• Molar Refractivity: 59.9608 cm^3
• Polarizability: 23.443918 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false