4-(3-{[(tert-butyldimethylsilyl)oxy]methyl}pyrrolidin-1-yl)-3-iodo-5-nitropyridine

• ChemBase编号: 44928
• 分子式: C16H26IN3O3Si
• 平均质量: 463.38591
• 单一同位素质量: 463.07881624
• SMILES: c1(cncc(c1N1CC(CC1)CO[Si](C(C)(C)C)(C)C)[N+](=O)[O-])I
• Canonical SMILES: Ic1cncc(c1N1CCC(C1)CO[Si](C(C)(C)C)(C)C)[N+](=O)[O-]
• InChI: InChI=1S/C16H26IN3O3Si/c1-16(2,3)24(4,5)23-11-12-6-7-19(10-12)15-13(17)8-18-9-14(15)20(21)22/h8-9,12H,6-7,10-11H2,1-5H3
• InChIKey: LDAXNEJQOMFZOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{[(tert-butyldimethylsilyl)oxy]methyl}pyrrolidin-1-yl)-3-iodo-5-nitropyridine
• IUPAC传统名: 4-(3-{[(tert-butyldimethylsilyl)oxy]methyl}pyrrolidin-1-yl)-3-iodo-5-nitropyridine
• 别名: 4-(3-((tert-Butyldimethylsilyloxy)methyl)pyrrolidin-1-yl)-3-iodo-5-nitropyridine; 4-(3-((tert-Butyldimethylsilyloxy)methyl)-pyrrolidin-1-yl)-3-iodo-5-nitropyridine; 4-(3-((tert-Butyldimethylsilyloxy)methyl)pyrrolidin-1-yl)-3-iodo-5-nitropyridine

登记号

• MDL号: MFCD12922766
• PubChem SID: 162049691
• PubChem CID: 46737887

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.132519
• LogD (pH = 7.4): 4.132895
• Log P: 4.1329
• 摩尔折射率: 101.7033 cm^3
• 极化性: 40.804806 Å^3
• 极化表面积: 68.5 Å^2
• 可自由旋转的化学键: 6
• 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

• 纯度: 97%
• Empirical Formula (Hill Notation): C16H26IN3O3Si

详细说明

Sigma Aldrich - ADE000705

Other Notes
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