methyl 3-[2-(trimethylsilyl)ethynyl]pyridine-2-carboxylate

• ChemBase编号: 270927
• 分子式: C12H15NO2Si
• 平均质量: 233.3385
• 单一同位素质量: 233.08720526
• SMILES: C(#C[Si](C)(C)C)c1c(C(=O)OC)nccc1
• Canonical SMILES: COC(=O)c1ncccc1C#C[Si](C)(C)C
• InChI: InChI=1S/C12H15NO2Si/c1-15-12(14)11-10(6-5-8-13-11)7-9-16(2,3)4/h5-6,8H,1-4H3
• InChIKey: IZJVWNMPTBSJLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[2-(trimethylsilyl)ethynyl]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-[2-(trimethylsilyl)ethynyl]pyridine-2-carboxylate
• 别名: methyl 3-[2-(trimethylsilyl)ethynyl]pyridine-2-carboxylate

登记号

• MDL号: MFCD17977029
• PubChem SID: 164326837
• PubChem CID: 50989104

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.680554
• LogD (pH = 7.4): 2.6805995
• Log P: 2.6806
• 摩尔折射率: 55.791 cm^3
• 极化性: 24.896706 Å^3
• 极化表面积: 39.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.858

产品相关信息

• 纯度: 95%