4-{[(butylcarbamoyl)amino]sulfonyl}benzoic acid

• ChemBase编号: 154330
• 分子式: C12H16N2O5S
• 平均质量: 300.33084
• 单一同位素质量: 300.07799262
• SMILES: CCCCNC(=O)NS(=O)(=O)c1ccc(cc1)C(=O)O
• Canonical SMILES: CCCCNC(=O)NS(=O)(=O)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C12H16N2O5S/c1-2-3-8-13-12(17)14-20(18,19)10-6-4-9(5-7-10)11(15)16/h4-7H,2-3,8H2,1H3,(H,15,16)(H2,13,14,17)
• InChIKey: GCMVATDSSHTCOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(butylcarbamoyl)amino]sulfonyl}benzoic acid
• IUPAC传统名: 4-[(butylcarbamoyl)aminosulfonyl]benzoic acid
• 别名: 4-[[[(Butylamino)carbonyl]amino]sulfonyl]-benzoic Acid; p-[(Butylcarbamoyl)sulfamoyl]-benzoic Acid; Tolbutamide Carboxylic Acid; 1-Butyl-3-(p-carboxyphenyl)sulfonylurea; Carboxycarbutamide; 4-Carboxy Tolbutamide; N-Butyl-N′-(4-carboxyphenylsulfonyl)urea; Carboxytolbutamide

登记号

• CAS号: 2224-10-4
• MDL号: MFCD00272697
• PubChem SID: 162248469
• PubChem CID: 159651

理论计算性质

• Acid pKa: 3.453933
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.292202
• LogD (pH = 7.4): -2.8651283
• Log P: 1.4394974
• 摩尔折射率: 72.485 cm^3
• 极化性: 28.47792 Å^3
• 极化表面积: 112.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: white; White to Off-White Solid
• 熔点: >300°C (dec.); 210-212 °C

安全信息

• 保存条件: -20°C Freezer, Under Inert Atmosphere
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 41
• 安全公开号: 26-39
• GHS危险品标识: GHS05
• GHS警示词: Danger
• GHS危险声明: H318
• GHS警示性声明: P280-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: 2-8°C

产品相关信息

• Empirical Formula (Hill Notation): C12H16N2O5S

详细说明

Sigma Aldrich - UC260

Biochem/physiol Actions
In vivo tolbutamide metabolite. Major urinary metabolite of tolbutamide.

Toronto Research Chemicals - C183200

A metabolite of Tolbutamide. Formed by the cytochrome CYP2CIIC8 and IIC9 subfamily of P450 enzymes.

参考文献

• Relling, et al.: J. Pharmacol. Exp. Ther., 252, 442 (1990)
• Parent, et al.: J. Pharmacol. Exp. Ther., 261, 780 (1990)
• Ho, et al.: Life Sci., 52, 21 (1990)