6,7-dimethoxy-1,2-dimethyl-1,2,3,4-tetrahydroisoquinoline hydrochloride

• ChemBase ID: 6425
• Molecular Formular: C13H20ClNO2
• Molecular Mass: 257.7564
• Monoisotopic Mass: 257.11825657
• SMILES: N1(CCc2c(C1C)cc(c(c2)OC)OC)C.Cl
• Canonical SMILES: COc1cc2c(cc1OC)CCN(C2C)C.Cl
• InChI: InChI=1S/C13H19NO2.ClH/c1-9-11-8-13(16-4)12(15-3)7-10(11)5-6-14(9)2;/h7-9H,5-6H2,1-4H3;1H
• InChIKey: LARXMHOYLNCTFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-1,2-dimethyl-1,2,3,4-tetrahydroisoquinoline hydrochloride
• IUPAC Traditional name: carnegine hydrochloride
• Synonyms: Carnegine hydrochloride

Database IDs

• CAS Number: 5852-92-6
• MDL Number: MFCD00035272
• PubChem SID: 160969732
• PubChem CID: 2752346

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.0285773
• LogD (pH = 7.4): 0.6483929
• Log P: 2.0557635
• Molar Refractivity: 65.2555 cm^3
• Polarizability: 25.286972 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false