methyl 4,6-dimethoxy-1H-indole-2-carboxylate

• ChemBase编号: 119411
• 分子式: C12H13NO4
• 平均质量: 235.23592
• 单一同位素质量: 235.0844579
• SMILES: c1([nH]c2c(c1)c(cc(c2)OC)OC)C(=O)OC
• Canonical SMILES: COc1cc(OC)c2c(c1)[nH]c(c2)C(=O)OC
• InChI: InChI=1S/C12H13NO4/c1-15-7-4-9-8(11(5-7)16-2)6-10(13-9)12(14)17-3/h4-6,13H,1-3H3
• InChIKey: TVUJONIYWNBWPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4,6-dimethoxy-1H-indole-2-carboxylate
• IUPAC传统名: methyl 4,6-dimethoxy-1H-indole-2-carboxylate
• 别名: 4,6-二甲氧基-2-吲哚羧酸甲酯; methyl 4,6-dimethoxy-1H-indole-2-carboxylate; Methyl 4,6-dimethoxy-2-indolecarboxylate

登记号

• CAS号: 105776-13-4
• MDL号: MFCD00134302
• PubChem SID: 24862542; 162107576
• PubChem CID: 671212

理论计算性质

• Acid pKa: 11.4320135
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6801429
• LogD (pH = 7.4): 1.680108
• Log P: 1.6801434
• 摩尔折射率: 61.9737 cm^3
• 极化性: 24.998959 Å^3
• 极化表面积: 60.55 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

• 熔点: 182-183 °C(lit.)

安全信息

• 德国WGK号: 3

产品相关信息

• 纯度: 99%
• Empirical Formula (Hill Notation): C12H13NO4
• 分类: Derivatives & analogs of Natural Compounds

详细说明

Sigma Aldrich - 365580

包装
1 g in glass bottle
Application

• reactant in nitration reactions with nitric acid1
• reactant in preparation of light-dependent tumor necrosis factor-α inhibitors2