5,6-dimethoxy-1H-indole

• ChemBase编号: 8413
• 分子式: C10H11NO2
• 平均质量: 177.19984
• 单一同位素质量: 177.0789786
• SMILES: O(C)c1cc2c(cc1OC)[nH]cc2
• Canonical SMILES: COc1cc2[nH]ccc2cc1OC
• InChI: InChI=1S/C10H11NO2/c1-12-9-5-7-3-4-11-8(7)6-10(9)13-2/h3-6,11H,1-2H3
• InChIKey: QODBZRNBPUPLEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethoxy-1H-indole
• IUPAC传统名: 5,6-dimethoxy-1H-indole
• 别名: 5,6-二甲氧基吲哚; 5,6-Dimethoxyindole; 5,6-Dimethoxyindole; 5,6-Dimethoxyindole 99%

登记号

• CAS号: 14430-23-0
• EC号: 238-402-5
• MDL号: MFCD00005675
• Beilstein号: 5683
• PubChem SID: 160971720; 24854798
• PubChem CID: 84431

理论计算性质

• Acid pKa: 16.730486
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7566652
• LogD (pH = 7.4): 1.7566652
• Log P: 1.7566652
• 摩尔折射率: 50.0709 cm^3
• 极化性: 20.576683 Å^3
• 极化表面积: 34.25 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

• 熔点: 154-157 °C; 154-157 °C(lit.); 154-157°C; 154-160°C; 157-159°C
• 沸点: 198°C/8mm

安全信息

• 保存注意事项: IRRITANT; Irritant
• 德国WGK号: 3
• TSCA收录: false; 否
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥98.0% (HPLC); 98%; 99%
• 级别: purum
• Empirical Formula (Hill Notation): C10H11NO2

详细说明

MP Biomedicals - 05203055

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 246255

包装
1 g in glass bottle
Application

• Reactant in synthesis of indolylhydroxyoxindoles via enantioselective Friedel-Crafts reaction1
• Reactant in synthesis of benzyl trimethoxyindoles2
• Reactant for synthesis of benzoylpiperazinyl-indolyl ethane dione derivatives as HIV-1 inhibitors3
• Reactant for synthesis of 1-aroylindole 3-aroylindoles combretastatin A-4 analogs as antitumor agents and tubulin polymerization inhibitors4
• Reactant for preparation of tryptophanol derivatives via the Grignard reaction5

Sigma Aldrich - 38767

Application

• Reactant in synthesis of indolylhydroxyoxindoles via enantioselective Friedel-Crafts reaction1
• Reactant in synthesis of benzyl trimethoxyindoles2
• Reactant for synthesis of benzoylpiperazinyl-indolyl ethane dione derivatives as HIV-1 inhibitors3
• Reactant for synthesis of 1-aroylindole 3-aroylindoles combretastatin A-4 analogs as antitumor agents and tubulin polymerization inhibitors4
• Reactant for preparation of tryptophanol derivatives via the Grignard reaction5