5-acetamido-2-hydroxybenzoic acid

• ChemBase编号: 159134
• 分子式: C9H9NO4
• 平均质量: 195.17206
• 单一同位素质量: 195.05315777
• SMILES: c1(ccc(c(c1)C(=O)O)O)NC(=O)C
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)C(=O)O)O
• InChI: InChI=1S/C9H9NO4/c1-5(11)10-6-2-3-8(12)7(4-6)9(13)14/h2-4,12H,1H3,(H,10,11)(H,13,14)
• InChIKey: GEFDRROBUCULOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetamido-2-hydroxybenzoic acid
• IUPAC传统名: 5-acetamido-2-hydroxybenzoic acid
• 别名: 5-Acetylamino-2-hydroxybenzoic Acid; 3-Carboxyparacetamol; 5-Acetamidosalicylic Acid; CJ 46A; N-Acetylmesalamine; N-Acetyl-5-aminosalicylic Acid; NSC 54183; N-Acetyl Mesalazine; 5-(acetylamino)-2-hydroxybenzoic acid; 5-acetamido-2-hydroxybenzoic acid

登记号

• CAS号: 51-59-2
• MDL号: MFCD00463101
• PubChem SID: 162253269
• PubChem CID: 65512

理论计算性质

• Acid pKa: 2.6153345
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.5815662
• LogD (pH = 7.4): -2.2910156
• Log P: 1.2149738
• 摩尔折射率: 50.1581 cm^3
• 极化性: 18.236181 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMF; DMSO; Methanol
• 外观: Light-Borwn Solid
• 熔点: 221 - 223°C; 228-230°C
• 疏水性(logP): 1.295

安全信息

• 保存条件: Refrigerator

产品相关信息

• 纯度: 95%

详细说明

Toronto Research Chemicals - A168320

N-Acetyl Mesalazine is an metabolite of Mesalazine. A Salicylic Acid derivative. Inhibitor of recombinant human thiopurine methyltransferase (hTPMT).

参考文献

• Bondesen, S., et al.: Br. J. Clin. Pharmacol., 25, 269 (1988)
• Brogden, R., et al.: Drugs, 38, 500 (1988)
• Jensen, J., et al.: Biochem. Pharmacol., 45, 1201 (1988)
• Liu, Z., et al.: Drug Metab. Dispos., 23, 246 (1988)
• Vree, T., et al.: Clin. Drug Invest.