2,4-dichloro-5-sulfamoylbenzoic acid

• ChemBase编号: 76750
• 分子式: C7H5Cl2NO4S
• 平均质量: 270.0899
• 单一同位素质量: 268.93163401
• SMILES: S(=O)(=O)(c1cc(c(cc1Cl)Cl)C(=O)O)N
• Canonical SMILES: OC(=O)c1cc(c(cc1Cl)Cl)S(=O)(=O)N
• InChI: InChI=1S/C7H5Cl2NO4S/c8-4-2-5(9)6(15(10,13)14)1-3(4)7(11)12/h1-2H,(H,11,12)(H2,10,13,14)
• InChIKey: ZSHHRBYVHTVRFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dichloro-5-sulfamoylbenzoic acid
• IUPAC传统名: 2,4-dichloro-5-sulfamoylbenzoic acid
• 别名: 2,4-二氯-5-氨磺酰基苯甲酸; 3-Sulfamoyl-4,6-dichlorobenzoic acid; 5-Aminosulfonyl-2,4-dichlorobenzoic acid; 5-Carboxy-2,4-dichlorobenzenesulfonamide; 5-(Aminosulfonyl)-2,4-dichlorobenzoic Acid; 2,4-Dichloro-5-sulfamoyl benzoic acid; 5-(Aminosulphonyl)-2,4-dichlorobenzoic acid; 2,4-Dichloro-5-sulphamoylbenzoic acid; 2,4-Dichloro-5-sulfamoyl-benzoic acid; 2,4-dichloro-5-sulfamoylbenzoic acid; 2,4-Dichloro-5-sulfamoylbenzoic acid

登记号

• CAS号: 2736-23-4
• EC号: 220-358-3
• MDL号: MFCD00007931
• PubChem SID: 162041653
• PubChem CID: 17655

理论计算性质

• LogD (pH = 7.4): -2.0717635
• Log P: 1.4449488
• 摩尔折射率: 55.0817 cm^3
• 极化性: 22.077518 Å^3
• 极化表面积: 97.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 2.8004656
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1958032

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: White Solid
• 熔点: 230 - 232°C; 230-232°C dec.; 232-234°C
• 分配系数: 0.994
• 疏水性(logP): 1.108

安全信息

• 保存条件: Refrigerator
• 保存注意事项: Irritant
• RTECS编号: DG8100000
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 危险公开号: 37/38-41
• 安全公开号: 26-37/39
• TSCA收录: 否
• GHS危险品标识: GHS05; GHS07
• GHS危险声明: H318-H315-H335-H303
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A

产品相关信息

• 纯度: 95%; 95+%; 98%

详细说明

Toronto Research Chemicals - D435980

2,4-Dichloro-5-sulfamoylbenzoic Acid is a chlorinated sulfamoylbenzoic acid with diuretic acid.

参考文献

• Shani, J. et al.: Pharmacology, 26, 172 (1983)
• Lebedev, A.A. et al.: Khim.-Farm. Zhur., 19, 1205 (1983)