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

• ChemBase编号: 167174
• 分子式: C17H17Cl2NO
• 平均质量: 322.22898
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 4-(3,4-dichlorophenyl)-7-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: diclofensine
• 别名: 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)

登记号

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

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6048646
• LogD (pH = 7.4): 3.350908
• Log P: 4.503726
• 摩尔折射率: 88.5497 cm^3
• 极化性: 34.272427 Å^3
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol
• 外观: White Solid
• 熔点: 222-225°C (dec.)

安全信息

• 保存条件: -20°C Freezer

药理学性质

• 作用靶点: Others

产品相关信息

• 成盐信息: Free Base

详细说明

Toronto Research Chemicals - D436580

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

参考文献

• 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)