6-methoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline hydrochloride

• ChemBase ID: 249015
• Molecular Formular: C12H18ClNO
• Molecular Mass: 227.73042
• Monoisotopic Mass: 227.10769188
• SMILES: c12c(C(NC(C1)C)C)ccc(c2)OC.Cl
• Canonical SMILES: COc1ccc2c(c1)CC(NC2C)C.Cl
• InChI: InChI=1S/C12H17NO.ClH/c1-8-6-10-7-11(14-3)4-5-12(10)9(2)13-8;/h4-5,7-9,13H,6H2,1-3H3;1H
• InChIKey: AEZOGPZNQPIBMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline hydrochloride
• IUPAC Traditional name: 6-methoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline hydrochloride
• Synonyms: 6-methoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline hydrochloride

Database IDs

• PubChem SID: 164304925
• PubChem CID: 71758635

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9141431
• LogD (pH = 7.4): 0.23843867
• Log P: 2.2469618
• Molar Refractivity: 57.9164 cm^3
• Polarizability: 22.784668 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 271 - 273°C
• Hydrophobicity(logP): 2.552

Product Information

• Purity: 95%