1-(2,3-dihydro-1H-indol-1-yl)ethan-1-one

• ChemBase编号: 82715
• 分子式: C10H11NO
• 平均质量: 161.20044
• 单一同位素质量: 161.08406398
• SMILES: N1(c2ccccc2CC1)C(=O)C
• Canonical SMILES: CC(=O)N1CCc2c1cccc2
• InChI: InChI=1S/C10H11NO/c1-8(12)11-7-6-9-4-2-3-5-10(9)11/h2-5H,6-7H2,1H3
• InChIKey: RNTCWULFNYNFGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-indol-1-yl)ethan-1-one
• IUPAC传统名: 1-(2,3-dihydroindol-1-yl)ethanone
• 别名: N-乙酰基吲哚啉; 1-(Indolin-1-yl)ethanone; 1-(2,3-dihydro-1H-indol-1-yl)ethan-1-one; 1-Acetylindoline

登记号

• CAS号: 16078-30-1
• MDL号: MFCD00022908
• PubChem SID: 162069834; 24863664
• PubChem CID: 27673

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.1149107
• LogD (pH = 7.4): 1.1149107
• Log P: 1.1149107
• 摩尔折射率: 47.3465 cm^3
• 极化性: 18.15795 Å^3
• 极化表面积: 20.31 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: 102-104 °C(lit.)

安全信息

• RTECS编号: NM1892500
• 德国WGK号: 3

产品相关信息

• 纯度: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C10H11NO

详细说明

Sigma Aldrich - 379492

包装
5 g in glass bottle
Application

• Reactant for preparation of triazolothiadiazepine dioxide derivatives1
• Reactant for preparation of halo-substituted aromatic amides2
• Reactant for preparation of [[(phenyl)piperazinyl]alkyl]indolyl]ethanone and [[[(phenoxyethyl)piperazinyl]alkyl]indolyl]ethanone derivatives as α1-adrenoreceptor antagonists3
• Reactant for synthesis of naphthalenedione derivatives as antimycobacterial agents4
• Reactant for regioselective ortho Suzuki-Miyaura coupling reaction5