2,6-dichloro-10-methyl-9$l^{6}-thia-10-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaene-9,9-dione

• ChemBase编号: 67365
• 分子式: C14H11Cl2NO2S
• 平均质量: 328.21364
• 单一同位素质量: 326.98875496
• SMILES: S1(=O)(=O)N(c2c(C(c3c1cc(cc3)Cl)Cl)cccc2)C
• Canonical SMILES: Clc1ccc2c(c1)S(=O)(=O)N(C)c1c(C2Cl)cccc1
• InChI: InChI=1S/C14H11Cl2NO2S/c1-17-12-5-3-2-4-10(12)14(16)11-7-6-9(15)8-13(11)20(17,18)19/h2-8,14H,1H3
• InChIKey: FHICZIHQHGRZLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dichloro-10-methyl-9$l^{6}-thia-10-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaene-9,9-dione; 2,6-dichloro-10-methyl-9λ^6-thia-10-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaene-9,9-dione
• IUPAC传统名: 2,6-dichloro-10-methyl-9$l^{6}-thia-10-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaene-9,9-dione; 2,6-dichloro-10-methyl-9λ^6-thia-10-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaene-9,9-dione
• 别名: 3,11-Dichloro-6,11-dihydro-6-methyl-5,5-dioxodibenzo[c,f][1,2]thiazepine; 5,8-Dichloro-11-methyldibenzo[c,f]thiazepine 10,10-dioxide; 3,11-Dichloro-6,11-dihydro-6-methyl-5,5-dioxodibenzo[c,f][1,2]thiazepine; rac 3,11-Dichloro-6,11-dihydro-6-methyl-dibenzo[c,f][1,2]thiazepine 5,5-Dioxide; 3,11-Dichloro-6,11-dihydro-6-methyldibenzo[c,f][1,2]thiazepine 5,5-dioxide

登记号

• CAS号: 26638-66-4
• MDL号: MFCD09029354
• PubChem SID: 162033100
• PubChem CID: 13938203

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6868682
• LogD (pH = 7.4): 3.6868682
• Log P: 3.6868682
• 摩尔折射率: 80.6834 cm^3
• 极化性: 31.87289 Å^3
• 极化表面积: 37.38 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: Dichloromethane; Methanol
• 外观: Off-White Solid

安全信息

• 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 - D434170

Intermediate in the preparation of Tianeptine and respective metabolites

参考文献

• Dhainaut, A., et al.: J. Med. Chem., 35, 2481 (1992)