6-chloro-1,1-dioxo-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide

• ChemBase编号: 72774
• 分子式: C7H6ClN3O4S2
• 平均质量: 295.72324
• 单一同位素质量: 294.94882537
• SMILES: c1(c(cc2c(c1)N=CNS2(=O)=O)S(=O)(=O)N)Cl
• Canonical SMILES: Clc1cc2N=CNS(=O)(=O)c2cc1S(=O)(=O)N
• InChI: InChI=1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13)
• InChIKey: JBMKAUGHUNFTOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-1,1-dioxo-2H-1λ^6,2,4-benzothiadiazine-7-sulfonamide; 6-chloro-1,1-dioxo-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide
• IUPAC传统名: flumen
• 别名: 6-Chloro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide; Chlorothiazide; Diuril; Chlotride; Chlorothiazide

登记号

• CAS号: 58-94-6
• EC号: 200-404-9
• MDL号: MFCD00058576
• PubChem SID: 162037695; 24278150
• PubChem CID: 2720

理论计算性质

• Acid pKa: 6.4873347
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.34729496
• LogD (pH = 7.4): -0.9954968
• Log P: -0.30979228
• 摩尔折射率: 62.9416 cm^3
• 极化性: 24.922909 Å^3
• 极化表面积: 118.69 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO

安全信息

• 保存条件: -20°C
• RTECS编号: DK9450000
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 2
• 危险公开号: 42/43
• 安全公开号: 36
• GHS危险品标识: GHS08
• GHS警示词: Danger
• GHS危险声明: H317-H334
• GHS警示性声明: P261-P280-P342 + P311
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• 保存温度: 2-8°C

药理学性质

• 相关基因信息: human ... CA1(759), CA4(762), SLC12A3(6559)

产品相关信息

• 成盐信息: Free Base

详细说明

Selleck Chemicals - S1641

Research Area: Cardiovascular disease
Biological Activity:
Chlorothiazide is a diuretic and antihypertensive. By increasing the amount of salt and water that the kidneys remove from the blood, the diuretic can lower blood pressure and help with water retention. [1] The corresponding IC50 values for the thiazide diuretics chlorothiazide, cyclothiazide, hydrochlorothiazide,and trichlormethiazide were 3.8, 84.3, 67.3 and 19.2 mM) respectively. [2]

Sigma Aldrich - C4911

Application
One of the first in the thiazide class of diuretics. The effect is sparing of calcium1 and lithium2, but increases the excretion of sodium.1

参考文献

• Rizwan AN et al. Pharm Res. 2007 Mar;24(3):450-70.