3-[(2H5)benzyl]-6-chloro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide

• ChemBase编号: 161561
• 分子式: C14H14ClN3O4S2
• 平均质量: 387.86166
• 单一同位素质量: 387.01142562
• SMILES: c1c(c(cc2c1NC(NS2(=O)=O)Cc1ccccc1)S(=O)(=O)N)Cl
• Canonical SMILES: Clc1cc2NC(Cc3ccccc3)NS(=O)(=O)c2cc1S(=O)(=O)N
• InChI: InChI=1S/C14H14ClN3O4S2/c15-10-7-11-13(8-12(10)23(16,19)20)24(21,22)18-14(17-11)6-9-4-2-1-3-5-9/h1-5,7-8,14,17-18H,6H2,(H2,16,19,20)
• InChIKey: BWSSMIJUDVUASQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(^2H₅)benzyl]-6-chloro-1,1-dioxo-3,4-dihydro-2H-1λ^6,2,4-benzothiadiazine-7-sulfonamide
• IUPAC传统名: 3-[(^2H₅)benzyl]-6-chloro-1,1-dioxo-3,4-dihydro-2H-1λ^6,2,4-benzothiadiazine-7-sulfonamide
• 别名: 6-Chloro-3,4-dihydro-3-(phenylmethyl)-2H-1,2,4-benzothiadiazine-7-sulfonamide-d5; Benclortriazide-d5; Benzclortriazide-d5; Benzylhydrochlorothiazide-d5; NSC 263220-d5; Benzylhydrochlorothiazide-d5

登记号

• PubChem SID: 162255696
• PubChem CID: 45038279

理论计算性质

• Acid pKa: 9.060551
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.4244859
• LogD (pH = 7.4): 1.4162129
• Log P: 1.4245923
• 摩尔折射率: 92.5157 cm^3
• 极化性: 36.621914 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: DMF; DMSO
• 外观: White to Off-White Solid
• 熔点: 249-251°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - B279022

Labelled Benzylhydrochlorothiazide, which is used as a diruetic and blood pressure-lowering reagent.

参考文献

• Varga, J., et al.: Mol. Immunol., 28, 641 (1991)