5-bromo-2-[(3-{[(tert-butyldimethylsilyl)oxy]methyl}pyrrolidin-1-yl)methyl]-3-methoxypyridine

• ChemBase编号: 44932
• 分子式: C18H31BrN2O2Si
• 平均质量: 415.44044
• 单一同位素质量: 414.13381677
• SMILES: c1(cnc(c(c1)OC)CN1CCC(C1)CO[Si](C(C)(C)C)(C)C)Br
• Canonical SMILES: COc1cc(Br)cnc1CN1CCC(C1)CO[Si](C(C)(C)C)(C)C
• InChI: InChI=1S/C18H31BrN2O2Si/c1-18(2,3)24(5,6)23-13-14-7-8-21(11-14)12-16-17(22-4)9-15(19)10-20-16/h9-10,14H,7-8,11-13H2,1-6H3
• InChIKey: YGGQFKNSXKOLDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-bromo-2-[(3-{[(tert-butyldimethylsilyl)oxy]methyl}pyrrolidin-1-yl)methyl]-3-methoxypyridine
• IUPAC传统名: 5-bromo-2-[(3-{[(tert-butyldimethylsilyl)oxy]methyl}pyrrolidin-1-yl)methyl]-3-methoxypyridine
• 别名: 5-Bromo-2-((3-((tert-butyldimethylsilyloxy)methyl)pyrrolidin-1-yl)methyl)-3-methoxypyridine; 5-Bromo-2-((3-((tert-butyldimethylsilyloxy)methyl) pyrrolidin-1-yl)methyl)-3-methoxypyridine; 5-Bromo-2-((3-((tert-butyldimethylsilyloxy)methyl)pyrrolidin-1-yl)methyl)-3-methoxypyridine

登记号

• MDL号: MFCD12922770
• PubChem SID: 162049695
• PubChem CID: 46737891

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7879205
• LogD (pH = 7.4): 3.4784157
• Log P: 3.5006
• 摩尔折射率: 99.6982 cm^3
• 极化性: 41.202354 Å^3
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 7
• 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): C18H31BrN2O2Si

详细说明

Sigma Aldrich - ADE000709

Other Notes
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