5,6-dimethoxy-1,2,3,4-tetrahydroisoquinoline hydrochloride

• ChemBase ID: 244063
• Molecular Formular: C11H16ClNO2
• Molecular Mass: 229.70324
• Monoisotopic Mass: 229.08695644
• SMILES: c1(c2c(ccc1OC)CNCC2)OC.Cl
• Canonical SMILES: COc1ccc2c(c1OC)CCNC2.Cl
• InChI: InChI=1S/C11H15NO2.ClH/c1-13-10-4-3-8-7-12-6-5-9(8)11(10)14-2;/h3-4,12H,5-7H2,1-2H3;1H
• InChIKey: QPBAENLXKAWWOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethoxy-1,2,3,4-tetrahydroisoquinoline hydrochloride
• IUPAC Traditional name: 5,6-dimethoxy-1,2,3,4-tetrahydroisoquinoline hydrochloride
• Synonyms: 5,6-dimethoxy-1,2,3,4-tetrahydroisoquinoline hydrochloride

Database IDs

• MDL Number: MFCD01717382
• PubChem SID: 164299973
• PubChem CID: 71757404

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.83199
• LogD (pH = 7.4): -0.4525512
• Log P: 1.2561406
• Molar Refractivity: 55.542 cm^3
• Polarizability: 21.603374 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.253

Product Information

• Purity: 95%