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

• ChemBase ID: 167174
• Molecular Formular: C17H17Cl2NO
• Molecular Mass: 322.22898
• Monoisotopic Mass: 321.06871953
• SMILES: c1(cc(ccc1Cl)C1CN(Cc2c1ccc(c2)OC)C)Cl
• Canonical SMILES: COc1ccc2c(c1)CN(CC2c1ccc(c(c1)Cl)Cl)C
• InChI: InChI=1S/C17H17Cl2NO/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
• InChIKey: ZJDCGVDEEHWEIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,4-dichlorophenyl)-7-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: diclofensine
• Synonyms: 4-(3,4-Dichlorophenyl)-1,2,3,4-tetrahydro-7-methoxy-2-methylisoquinoline Hydrochloride; (±)-4-(3,4-Dichlorophenyl)-1,2,3,4-tetrahydro-7-methoxy-2-methylisoquinoline Hydrochloride; Ro 8-4650 Hydrochloride; Diclofensine Hydrochloride; Diclofensine (Ro 8-4650)

Database IDs

• CAS Number: 34041-84-4; 67165-56-4,34041-84-4(HCl)
• PubChem SID: 162261307
• PubChem CID: 68871

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: 34.272427 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: 222-225°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Free Base

DETAILS

Toronto Research Chemicals - 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)