ethyl 5-methoxy-1H-indole-2-carboxylate

• ChemBase编号: 33659
• 分子式: C12H13NO3
• 平均质量: 219.23652
• 单一同位素质量: 219.08954328
• SMILES: c1([nH]c2c(c1)cc(cc2)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc2c([nH]1)ccc(c2)OC
• InChI: InChI=1S/C12H13NO3/c1-3-16-12(14)11-7-8-6-9(15-2)4-5-10(8)13-11/h4-7,13H,3H2,1-2H3
• InChIKey: NPIUAXNFAUGNHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-methoxy-1H-indole-2-carboxylate
• IUPAC传统名: ethyl 5-methoxy-1H-indole-2-carboxylate
• 别名: 5-甲氧基吲哚-2-羧酸乙酯; 5-甲氧基吲哚-2-甲酸乙酯; 2-Carbethoxy-5-methoxyindole; 2-Ethoxycarbonyl-5-methoxyindole; Ethyl 5-methoxyindole-2-carboxylate; NSC 30929; 5-Methoxyindole-2-carboxylic acid ethyl ester; Ethyl 5-methoxy-1H-indole-2-carboxylate; 5-Methoxyindole-2-carboxylic acid ethyl ester; Ethyl 5-methoxyindole-2-carboxylate

登记号

• CAS号: 4792-58-9
• MDL号: MFCD00047163
• Beilstein号: 178104
• PubChem SID: 160996966; 24896735
• PubChem CID: 20926

理论计算性质

• Acid pKa: 11.582744
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1946223
• LogD (pH = 7.4): 2.1945975
• Log P: 2.1946225
• 摩尔折射率: 60.2591 cm^3
• 极化性: 24.317167 Å^3
• 极化表面积: 51.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: yellow to orange crystalline
• 熔点: 154-157°C

安全信息

• 保存注意事项: IRRITANT
• 德国WGK号: 3
• TSCA收录: false; 否
• 保存温度: -20°C

产品相关信息

• 纯度: 98%

详细说明

Sigma Aldrich - M2501

包装
10 g in glass bottle
Application
Reactant for preparation of:
• Ligands with binding specificity towards the GABA receptor1
• Sodium-dependent glucose co-transporter 2 (SGLT2) inhibitors for the management of hyperglycemia in diabetes2
• Anticancer agents3
• Integrase strand-transfer inhibitors (INSTIs)4
• Inhibitor of Proliferation of Colon Cancer Cells5
• Isomeridianin G as GSK-3? inhibitors6
• HIV-1 integrase inhibitors7
• Inhibitors of mitogen activated protein kinase-activated protein kinase 2 (MK-2)8