6-chloro-3-[2-(2H3)methyl(2H6)propyl]-1,1-dioxo-3,4-dihydro(3-2H)-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide

• ChemBase编号: 163129
• 分子式: C11H16ClN3O4S2
• 平均质量: 353.84544
• 单一同位素质量: 353.02707569
• SMILES: c1(c(cc2c(c1)NC(NS2(=O)=O)CC(C)C)S(=O)(=O)N)Cl
• Canonical SMILES: CC(CC1Nc2cc(Cl)c(cc2S(=O)(=O)N1)S(=O)(=O)N)C
• InChI: InChI=1S/C11H16ClN3O4S2/c1-6(2)3-11-14-8-4-7(12)9(20(13,16)17)5-10(8)21(18,19)15-11/h4-6,11,14-15H,3H2,1-2H3,(H2,13,16,17)
• InChIKey: HGBFRHCDYZJRAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-3-[2-(^2H₃)methyl(^2H₆)propyl]-1,1-dioxo-3,4-dihydro(3-^2H)-2H-1λ^6,2,4-benzothiadiazine-7-sulfonamide
• IUPAC传统名: 6-chloro-3-[2-(^2H₃)methyl(^2H₆)propyl]-1,1-dioxo-2,4-dihydro(3-^2H)-1λ^6,2,4-benzothiadiazine-7-sulfonamide
• 别名: 6-Chloro-3,4-dihydro-3-(2-methylpropyl)-2H-1,2,4-benzothiadiazine-7-sulfonamide-d10 1,1-Dioxide; Butizid-d10; Butizide-d10; Eunephran-d10; Isobutylhydrochlorothiazide-d10; Modenol-d10; Thiabutazide-d10; Buthiazide-d10 (Major)

登记号

• PubChem SID: 162257264
• PubChem CID: 71314322

理论计算性质

• Acid pKa: 9.066414
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.0222713
• LogD (pH = 7.4): 1.0141155
• Log P: 1.022376
• 摩尔折射率: 81.5703 cm^3
• 极化性: 32.597492 Å^3
• 极化表面积: 118.36 Å^2
• 可自由旋转的化学键: 3
• 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 Solid
• 熔点: 219-220°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - B690037

A labelled diuretic and antihypertensive.

参考文献

• Fuster, D., et al.: Endocrinol., 139, 3849 (1998)
• Selvaag, E., et al.: Photodermatol., Photoimmunol., Photomed., 18, 90 (1998)
• Beyer, J., et al.: Ther. Drug Monitor., 27, 509 (1998)