6-ethoxy-1,3-benzothiazole-2-sulfonamide

• ChemBase编号: 196
• 分子式: C9H10N2O3S2
• 平均质量: 258.3173
• 单一同位素质量: 258.01328419
• SMILES: S(=O)(=O)(N)c1sc2c(n1)ccc(OCC)c2
• Canonical SMILES: CCOc1ccc2c(c1)sc(n2)S(=O)(=O)N
• InChI: InChI=1S/C9H10N2O3S2/c1-2-14-6-3-4-7-8(5-6)15-9(11-7)16(10,12)13/h3-5H,2H2,1H3,(H2,10,12,13)
• InChIKey: OUZWUKMCLIBBOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethoxy-1,3-benzothiazole-2-sulfonamide
• IUPAC传统名: ethoxzolamide
• 商标名: Cardrase; Diuretic C; Ethamide; Glaucotensil; Redupresin
• 别名: 6-乙氧基-2-苯并噻唑磺酰胺; 依索唑胺; 乙氧苯噻唑胺; 6-Ethoxyzolamide; Ethoxzolamide; 6-Ethoxy-2-benzothiazolesulfonamide; Ethoxazolamide; Ethoxyzolamide; Etoxzolamide; Ethoxzolamide; 6-ethoxy-1,3-benzothiazole-2-sulfonamide

登记号

• CAS号: 452-35-7
• EC号: 207-199-5
• MDL号: MFCD00057089
• PubChem SID: 24860121; 160963659; 46509023
• PubChem CID: 3295

理论计算性质

JChem

• Acid pKa: 7.5112715
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5991603
• LogD (pH = 7.4): 1.3906753
• Log P: 1.6028892
• 摩尔折射率: 59.9717 cm^3
• 极化性: 25.340385 Å^3
• 极化表面积: 82.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.87
• LOG S: -2.57
• 溶解度: 6.88e-01 g/l

分子性质

理化性质

• 溶解度: 40 mg/L
• 熔点: 190-193 °C(lit.)
• 疏水性(logP): 0.4

安全信息

• RTECS编号: DL6390000
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

药理学性质

• 作用靶点: Others
• 相关基因信息: human ... CA1(759), CA2(760), CA5A(763), CA5B(11238), CA9(768)mouse ... Car5a(12352)

产品相关信息

• 纯度: 97%
• 成盐信息: Free Base
• Empirical Formula (Hill Notation): C9H10N2O3S2

详细说明

DrugBank - DB00311

• Drug Groups: approved
• Description: A carbonic anhydrase inhibitor used as diuretic and in glaucoma. It may cause hypokalemia. [PubChem]
• Indication: For use in the treatment of duodenal ulcers, as a diuretic, and in the treatment of glaucoma, and may also be useful in the treatment of seizures associated with epilepsy.
• Pharmacology: Ethoxzolamide, a sulfonamide, inhibits carbonic anhydrase activity in proximal renal tubules to decrease reabsorption of water, sodium, potassium, bicarbonate. It also decreases carbonic anhydrase in the CNS, increasing the seizure threshold. This reduction in carbonic anhydrase also reduces the intraocular pressure in the eye by decreasing aqueous humor.
• Affected Organisms: Humans and other mammals
• Absorption: Rapidly absorbed with 65% bioavailability
• Half Life: 2.5-5.5 hours
• Protein Binding: ~89%
• External Links: Wikipedia

DrugBank - DB07727

Drug information: experimental

Sigma Aldrich - 333328

包装
1 g in glass bottle