1,2-dimethyl-1H-indole

• ChemBase编号: 70059
• 分子式: C10H11N
• 平均质量: 145.20104
• 单一同位素质量: 145.08914936
• SMILES: n1(c(cc2ccccc12)C)C
• Canonical SMILES: Cn1c(C)cc2c1cccc2
• InChI: InChI=1S/C10H11N/c1-8-7-9-5-3-4-6-10(9)11(8)2/h3-7H,1-2H3
• InChIKey: BJMUOUXGBFNLSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,2-dimethyl-1H-indole
• IUPAC传统名: 1,2-dimethylindole
• 别名: 1,2-二甲基吲哚; 1,2-Dimethyl-1H-indole; NSC 62087; 1,2-Dimethylindole; 1,2-Dimethylindole

登记号

• CAS号: 875-79-6
• EC号: 212-877-9
• MDL号: MFCD00005802
• PubChem SID: 24893507; 162035784
• PubChem CID: 13408

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 2.4952452
• LogD (pH = 7.4): 2.4952452
• Log P: 2.4952452
• 摩尔折射率: 47.1909 cm^3
• 极化性: 19.180647 Å^3
• 极化表面积: 4.93 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 55-58 °C(lit.); 55-58°C
• 闪点: 113 °C; 235.4 °F
• 分配系数: 2.961

安全信息

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

产品相关信息

• 纯度: 95+%; 99%
• Empirical Formula (Hill Notation): C10H11N

详细说明

MP Biomedicals - 05209563

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D165603

包装
5, 25 g in glass bottle
Application

• Building block for preparation of 3-functionalized indoles1
• Building block for preparation carbazoles2
• Building block for preparation of cyanoindoles3
• Reactant for preparation of trifluoromethylindoles4
• Reactant for preparation of potent antihyperlipidemic agents5
• Building block in iso-Nazarov or Nazarov cyclizations6
• Reactant for preparation of GSK-3β inhibitors7
• Building block for preparation of carboxyindoles8
• Reactant for preparation of plant growth promoters
• Reactant for preparation of tryptophan derivatives9