10-(4-{2-thia-9-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl}piperazin-1-yl)-2-thia-9-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene

• ChemBase编号: 177236
• 分子式: C30H24N4S2
• 平均质量: 504.66836
• 单一同位素质量: 504.14423879
• SMILES: N1=C(c2c(Sc3c1cccc3)cccc2)N1CCN(CC1)C1=Nc2c(Sc3c1cccc3)cccc2
• Canonical SMILES: c1ccc2c(c1)Sc1ccccc1N=C2N1CCN(CC1)C1=Nc2ccccc2Sc2c1cccc2
• InChI: InChI=1S/C30H24N4S2/c1-5-13-25-21(9-1)29(31-23-11-3-7-15-27(23)35-25)33-17-19-34(20-18-33)30-22-10-2-6-14-26(22)36-28-16-8-4-12-24(28)32-30/h1-16H,17-20H2
• InChIKey: MFQIBYYFBRAARW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-(4-{2-thia-9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl}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-(4-{2-thia-9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl}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: 11,11'-(1,4-Piperazinediyl)bis-dibenzo[b,f][1,4]thiazepine; Quetiapine Dimer Impurity

登记号

• CAS号: 945668-94-0
• PubChem SID: 164233146
• PubChem CID: 24740561

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 7.051057
• LogD (pH = 7.4): 7.0527296
• Log P: 7.052751
• 摩尔折射率: 157.461 cm^3
• 极化性: 57.759228 Å^3
• 极化表面积: 31.2 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform
• 外观: Pale Yellow Solid
• 熔点: 291-294°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - Q509960

An impurity of Quetiapine.

参考文献

• Xu, H., et al.: J. Pharm. Biomed. Anal., 47, 658 (2008)
• Stolarczyk, E., et al.: Pharm. Develop. Technol., 14, 27 (2008)