methyl 4-methoxy-1H-indole-2-carboxylate

• ChemBase编号: 77081
• 分子式: C11H11NO3
• 平均质量: 205.20994
• 单一同位素质量: 205.07389322
• SMILES: [nH]1c2c(c(ccc2)OC)cc1C(=O)OC
• Canonical SMILES: COC(=O)c1[nH]c2c(c1)c(OC)ccc2
• InChI: InChI=1S/C11H11NO3/c1-14-10-5-3-4-8-7(10)6-9(12-8)11(13)15-2/h3-6,12H,1-2H3
• InChIKey: GLCZQTLCVLVFGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-methoxy-1H-indole-2-carboxylate
• IUPAC传统名: methyl 4-methoxy-1H-indole-2-carboxylate
• 别名: 4-甲氧基-2-吲哚羧酸甲酯; 4-甲氧吲哚-2-羧酸甲酯; Methyl 4-methoxy-2-indolecarboxylate; Methyl 4-methoxy-1H-indole-2-carboxylate; 4-Methoxyindole-2-carboxylic acid methyl ester; Methyl 4-methoxyindole-2-carboxylate

登记号

• CAS号: 111258-23-2
• MDL号: MFCD00134300
• PubChem SID: 162041955; 24862538
• PubChem CID: 688172

理论计算性质

• Acid pKa: 11.480188
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8378142
• LogD (pH = 7.4): 1.837783
• Log P: 1.8378147
• 摩尔折射率: 55.5105 cm^3
• 极化性: 22.478361 Å^3
• 极化表面积: 51.32 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: 140-142 °C(lit.); 140-142°C; 140-142°C°C

安全信息

• 保存注意事项: Irritant
• 德国WGK号: 3
• TSCA收录: 否

产品相关信息

• 纯度: 99%
• Empirical Formula (Hill Notation): C11H11NO3

详细说明

Sigma Aldrich - 365564

包装
1 g in glass bottle
250 mg in glass bottle
Application

• reactant in [3+2] annulation reactions1
• reactant in preparation of inhibitors of mammalian secreted phospholipases A22
• reactant in Heck reactions3
• reactant in preparation of indole fatty alcohol derivatives4
• reactant in methylation reactions5