6,7-dimethoxy-1-methyl-3,4-dihydroisoquinoline

• ChemBase ID: 78866
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: N1=C(c2c(cc(c(c2)OC)OC)CC1)C
• Canonical SMILES: COc1cc2C(=NCCc2cc1OC)C
• InChI: InChI=1S/C12H15NO2/c1-8-10-7-12(15-3)11(14-2)6-9(10)4-5-13-8/h6-7H,4-5H2,1-3H3
• InChIKey: VASUQTGZAPZKFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-1-methyl-3,4-dihydroisoquinoline
• IUPAC Traditional name: 6,7-dimethoxy-1-methyl-3,4-dihydroisoquinoline
• Synonyms: 6,7-dimethoxy-1-methyl-3,4-dihydroisoquinoline

Database IDs

• CAS Number: 4721-98-6
• MDL Number: MFCD00040276
• PubChem SID: 162043629
• PubChem CID: 22652

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5891211
• LogD (pH = 7.4): 1.4550449
• Log P: 1.491777
• Molar Refractivity: 59.6506 cm^3
• Polarizability: 22.636154 Å^3
• Polar Surface Area: 30.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%
• Classification: Genuine Natural Compounds