1-ethyl-2-methyl-1H-indole

• ChemBase编号: 148140
• 分子式: C11H13N
• 平均质量: 159.22762
• 单一同位素质量: 159.10479942
• SMILES: CCn1c(cc2c1cccc2)C
• Canonical SMILES: CCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C11H13N/c1-3-12-9(2)8-10-6-4-5-7-11(10)12/h4-8H,3H2,1-2H3
• InChIKey: XMOWAIVXKJWQBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-2-methyl-1H-indole
• IUPAC传统名: 1-ethyl-2-methylindole
• 别名: N-乙基-2-甲基吲哚; 1-Ethyl-2-methylindole; 1-Ethyl-2-Methyl-1H-indole

登记号

• CAS号: 40876-94-6
• EC号: 255-121-3
• MDL号: MFCD01632168
• PubChem SID: 24848289; 162242317
• PubChem CID: 170432

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 2.8520532
• LogD (pH = 7.4): 2.8520532
• Log P: 2.8520532
• 摩尔折射率: 51.9395 cm^3
• 极化性: 21.025812 Å^3
• 极化表面积: 4.93 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 266-267 °C(lit.)
• 密度: 1.02 g/mL at 25 °C(lit.)
• 折射率: n20/D 1.587(lit.)

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: 97%
• Empirical Formula (Hill Notation): C11H13N

详细说明

Sigma Aldrich - 136603

包装
25 g in glass bottle
Application
Reactant for preparation of:
• (2-hydroxyethyl)ammonium salts of 1-R-indol-3-ylsulfanyl(sulfonyl)alkanecarboxylic acids as potential immunomodulators1
• Three-bladed propeller-shaped molecules2
• Potential non-steroidal aromatase inhibitors3
• Antimycobacterial agents4