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

• ChemBase编号: 44933
• 分子式: C17H29IN2OSi
• 平均质量: 432.41493
• 单一同位素质量: 432.10938809
• SMILES: c1(cncc(c1)CN1CCC(C1)CO[Si](C(C)(C)C)(C)C)I
• Canonical SMILES: Ic1cncc(c1)CN1CCC(C1)CO[Si](C(C)(C)C)(C)C
• InChI: InChI=1S/C17H29IN2OSi/c1-17(2,3)22(4,5)21-13-14-6-7-20(11-14)12-15-8-16(18)10-19-9-15/h8-10,14H,6-7,11-13H2,1-5H3
• InChIKey: CNCDNBJLDOIUGT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD12922771
• PubChem SID: 162049696
• PubChem CID: 46737892

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2600734
• LogD (pH = 7.4): 3.647134
• Log P: 3.8018
• 摩尔折射率: 99.4969 cm^3
• 极化性: 40.961475 Å^3
• 极化表面积: 25.36 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): C17H29IN2OSi

详细说明

Sigma Aldrich - ADE000710

Other Notes
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