4,6-dimethoxy-1H-indole

• ChemBase编号: 59019
• 分子式: C10H11NO2
• 平均质量: 177.19984
• 单一同位素质量: 177.0789786
• SMILES: c1c(cc2[nH]ccc2c1OC)OC
• Canonical SMILES: COc1cc(OC)c2c(c1)[nH]cc2
• InChI: InChI=1S/C10H11NO2/c1-12-7-5-9-8(3-4-11-9)10(6-7)13-2/h3-6,11H,1-2H3
• InChIKey: NRQBTNARWALYSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethoxy-1H-indole
• IUPAC传统名: 4,6-dimethoxy-1H-indole
• 别名: 4,6-二甲氧基吲哚; 4,6-Dimethoxy-1H-indole; 4,6-DiMethoxyindole; 4,6-Dimethoxyindole

登记号

• CAS号: 23659-87-2
• MDL号: MFCD00128213
• PubChem SID: 162063782; 24886778
• PubChem CID: 828760

理论计算性质

• Acid pKa: 16.587587
• 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: 20.57924 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

安全信息

• 保存注意事项: IRRITANT
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26
• TSCA收录: false
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥98.0% (GC); 97%
• Empirical Formula (Hill Notation): C10H11NO2

详细说明

Sigma Aldrich - 75065

包装
1 g in poly tube
5 g in poly bottle
Application

• Reactant for preparation of methoxy-substituted (benzyl)indolebutenoic acids and their HIV-1 integrase strand-transfer inhibition1
• Reactant for preparation of benzyl trimethoxyindoles as antimitotic agents2
• Reactant for preparation of antibacterial agents3
• Reactant for preparation of pyridocarbazoles and pyrrolocarbazole analogs as anti-tumor agents4
• Reactant for preparation of methoxy-substituted N1-benzenesulfonylindole analogs as human 5-HT6 serotonin receptor ligands5