10-(piperazin-1-yl)-2-thia-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,9,12,14-heptaene

• ChemBase编号: 53275
• 分子式: C17H17N3S
• 平均质量: 295.40198
• 单一同位素质量: 295.11431856
• SMILES: c1ccc2c(c1)N=C(c1c(S2)cccc1)N1CCNCC1
• Canonical SMILES: N1CCN(CC1)C1=Nc2ccccc2Sc2c1cccc2
• InChI: InChI=1S/C17H17N3S/c1-3-7-15-13(5-1)17(20-11-9-18-10-12-20)19-14-6-2-4-8-16(14)21-15/h1-8,18H,9-12H2
• InChIKey: JLOAJISUHPIQOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-(piperazin-1-yl)-2-thia-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,9,12,14-heptaene; 10-(piperazin-1-yl)-2-thia-9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
• IUPAC传统名: 10-(piperazin-1-yl)-2-thia-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,9,12,14-heptaene; 10-(piperazin-1-yl)-2-thia-9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
• 别名: 11-(Piperazin-1-yl)dibenzo[b,f][1,4]thiazepine; 11-(1-Piperazinyl)-dibenzo[b,f][1,4]thiazepine, Dihydrochloride, DBTP,; N-Des[2-(2-hydroxyethoxy)ethyl] Quetiapine Dihydrochloride

登记号

• CAS号: 5747-48-8; 111974-74-4
• MDL号: MFCD09835366
• PubChem SID: 162058038
• PubChem CID: 11369918

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.18002224
• LogD (pH = 7.4): 1.7266085
• Log P: 3.161972
• 摩尔折射率: 91.4549 cm^3
• 极化性: 34.093166 Å^3
• 极化表面积: 27.63 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Off-White to Pale-Yellow Solid
• 熔点: 287-292°C

安全信息

• 保存条件: -20°C Freezer
• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%

详细说明

Toronto Research Chemicals - D288740

A metabolite of Quetiapine, a Benzothiazepine with mixed serotonin and dopamine receptor antagonistic properties used as an antipsychotic.

参考文献

• DeVane, C., et al.: Clin. Pharmacokinet., 40, 509 (2001)
• Lin, S., et al.: J. Anal. Toxicol., 28, 443 (2001)
• Zhou, S., et al.: Curr. Drug Metab., 5, 415 (2001)
• Grimm, S., et al.: Br. J. Clin. Pharmacol., 61, 58 (2001)