tert-butyl 5-methyl-3-[2-(trimethylsilyl)ethynyl]-1H-pyrrolo[2,3-b]pyridine-1-carboxylate

• ChemBase编号: 50646
• 分子式: C18H24N2O2Si
• 平均质量: 328.48086
• 单一同位素质量: 328.16070455
• SMILES: c1(cnc2c(c1)c(cn2C(=O)OC(C)(C)C)C#C[Si](C)(C)C)C
• Canonical SMILES: Cc1cnc2c(c1)c(C#C[Si](C)(C)C)cn2C(=O)OC(C)(C)C
• InChI: InChI=1S/C18H24N2O2Si/c1-13-10-15-14(8-9-23(5,6)7)12-20(16(15)19-11-13)17(21)22-18(2,3)4/h10-12H,1-7H3
• InChIKey: RNCYDCNHKOCUTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 5-methyl-3-[2-(trimethylsilyl)ethynyl]-1H-pyrrolo[2,3-b]pyridine-1-carboxylate
• IUPAC传统名: tert-butyl 5-methyl-3-[2-(trimethylsilyl)ethynyl]pyrrolo[2,3-b]pyridine-1-carboxylate
• 别名: tert-Butyl 5-methyl-3-((trimethylsilyl)ethynyl)-1H-pyrrolo[2,3-b]pyridine-1-carboxylate; tert-Butyl 5-methyl-3-((trimethylsilyl)ethynyl)-1H-pyrrolo[2,3-b]pyridine-1-carboxylate

登记号

• CAS号: 1198103-89-7
• MDL号: MFCD13563094
• PubChem SID: 162055409
• PubChem CID: 46318192

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.716999
• LogD (pH = 7.4): 4.717
• Log P: 4.717
• 摩尔折射率: 84.9175 cm^3
• 极化性: 36.723747 Å^3
• 极化表面积: 44.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• Empirical Formula (Hill Notation): C18H24N2O2Si

详细说明

Sigma Aldrich - ADE001045

Other Notes
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