4-(3,4-dichlorophenyl)-7-methoxy-2-(2H3)methyl-1,2,3,4-tetrahydroisoquinoline hydrochloride

• ChemBase ID: 167175
• Molecular Formular: C17H18Cl3NO
• Molecular Mass: 358.68992
• Monoisotopic Mass: 357.04539724
• SMILES: c1(cc(ccc1Cl)C1CN(Cc2c1ccc(c2)OC)C)Cl.Cl
• Canonical SMILES: COc1ccc2c(c1)CN(CC2c1ccc(c(c1)Cl)Cl)C.Cl
• InChI: InChI=1S/C17H17Cl2NO.ClH/c1-20-9-12-7-13(21-2)4-5-14(12)15(10-20)11-3-6-16(18)17(19)8-11;/h3-8,15H,9-10H2,1-2H3;1H
• InChIKey: PEHOXCSPLOXNOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,4-dichlorophenyl)-7-methoxy-2-(^2H₃)methyl-1,2,3,4-tetrahydroisoquinoline hydrochloride
• IUPAC Traditional name: 4-(3,4-dichlorophenyl)-7-methoxy-2-(^2H₃)methyl-3,4-dihydro-1H-isoquinoline hydrochloride
• Synonyms: 4-(3,4-Dichlorophenyl)-1,2,3,4-tetrahydro-7-methoxy-2-(methyl)isoquinoline Hydrochloride; (±)-4-(3,4-Dichlorophenyl)-1,2,3,4-tetrahydro-7-methoxy-2-(methyl-d3)isoquinoline Hydrochloride; Ro 8-4650-d3 Hydrochloride; Diclofensine-d3 Hydrochloride

Database IDs

• PubChem SID: 162261308
• PubChem CID: 71315999

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6048646
• LogD (pH = 7.4): 3.350908
• Log P: 4.503726
• Molar Refractivity: 88.5497 cm^3
• Polarizability: 34.272438 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: White Solid
• Melting Point: 236-238°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - D436582

Labelled Diclofensine (D436580). Diclofensine is a stimulant; inhibits reuptake of dopamine and noradrenaline, is an effective antidepressant. Diclofensine exhibits significant addictive properties.

REFERENCES

• Supersaxo, A., et al.: Pharm. Res., 8, 1286 (1991)
• Nakachi, N., et al.: Eur. J. Pharmacol., 281, 195 (1991)
• Chankvetadze, B., et al.: J. Pharm. Biomed. Anal., 27, 467 (1991)