2-methoxy-5-sulfamoylbenzoic acid

• ChemBase编号: 87823
• 分子式: C8H9NO5S
• 平均质量: 231.22576
• 单一同位素质量: 231.02014339
• SMILES: OC(=O)c1c(ccc(c1)S(=O)(=O)N)OC
• Canonical SMILES: COc1ccc(cc1C(=O)O)S(=O)(=O)N
• InChI: InChI=1S/C8H9NO5S/c1-14-7-3-2-5(15(9,12)13)4-6(7)8(10)11/h2-4H,1H3,(H,10,11)(H2,9,12,13)
• InChIKey: SQAILWDRVDGLGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-sulfamoylbenzoic acid
• IUPAC传统名: 2-methoxy-5-sulfamoylbenzoic acid
• 别名: 2-甲氧基-5-氨磺酰苯甲酸; 2-Methoxy-5-sulfamoyl benzoic acid; 2-Methoxy-5-sulfamidobenzoic Acid; 2-Methoxy-5-sulfonamidobenzoic Acid; 5-(Aminosulfonyl)-2-methoxybenzoic Acid; 5-Sulfamoyl-o-anisic Acid; 3-Carboxy-4-methoxybenzenesulfonamide; 2-Methoxy-5-sulfamoylbenzoic acid; 3-Carboxy-4-methoxybenzenesulphonamide; 2-Methoxy-5-sulphamoylbenzoic acid; 2-methoxy-5-sulfamoylbenzoic acid

登记号

• CAS号: 22117-85-7
• EC号: 244-789-1
• MDL号: MFCD00129997
• PubChem SID: 162074863
• PubChem CID: 89601

理论计算性质

• Acid pKa: 3.375272
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.032016
• LogD (pH = 7.4): -3.3301258
• Log P: 0.07918823
• 摩尔折射率: 51.9353 cm^3
• 极化性: 20.629976 Å^3
• 极化表面积: 106.69 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

• 熔点: 224 - 226°C
• 疏水性(logP): 0.106

安全信息

• 保存注意事项: Irritant
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 危险公开号: 36/37/38
• 安全公开号: 26-37
• TSCA收录: 否
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A

产品相关信息

• 纯度: 95%; 97%

详细说明

Toronto Research Chemicals - M326640

2-Methoxy-5-sulfamoylbenzoic Acid is a metabolite of the antipsychotic drug, Sulpiride (S689145).

参考文献

• Dross, K. et al.: Pharmakopsych./Neuro-Psychopharmakol., 12, 438 (1979)