N-{[6-(3-{[(tert-butyldimethylsilyl)oxy]methyl}pyrrolidin-1-yl)-2-fluoropyridin-3-yl]methylidene}hydroxylamine

• ChemBase编号: 51556
• 分子式: C17H28FN3O2Si
• 平均质量: 353.5070232
• 单一同位素质量: 353.1934819
• SMILES: c1(c(nc(cc1)N1CCC(C1)CO[Si](C(C)(C)C)(C)C)F)/C=N/O
• Canonical SMILES: O/N=C/c1ccc(nc1F)N1CCC(C1)CO[Si](C(C)(C)C)(C)C
• InChI: InChI=1S/C17H28FN3O2Si/c1-17(2,3)24(4,5)23-12-13-8-9-21(11-13)15-7-6-14(10-19-22)16(18)20-15/h6-7,10,13,22H,8-9,11-12H2,1-5H3/b19-10+
• InChIKey: WOTVVABGCQKFMF-VXLYETTFSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6-(3-{[(tert-butyldimethylsilyl)oxy]methyl}pyrrolidin-1-yl)-2-fluoropyridin-3-yl]methylidene}hydroxylamine; (E)-N-{[6-(3-{[(tert-butyldimethylsilyl)oxy]methyl}pyrrolidin-1-yl)-2-fluoropyridin-3-yl]methylidene}hydroxylamine
• IUPAC传统名: N-{[6-(3-{[(tert-butyldimethylsilyl)oxy]methyl}pyrrolidin-1-yl)-2-fluoropyridin-3-yl]methylidene}hydroxylamine; (E)-N-{[6-(3-{[(tert-butyldimethylsilyl)oxy]methyl}pyrrolidin-1-yl)-2-fluoropyridin-3-yl]methylidene}hydroxylamine
• 别名: (E)-6-(3-((tert-Butyldimethylsilyloxy)methyl)pyrrolidin-1-yl)-2-fluoronicotinaldehyde oxime; (E)-6-(3-((tert-Butyldimethylsilyloxy)methyl)-pyrrolidin-1-yl)-2-fluoronicotinaldehyde oxime; (E)-6-(3-((tert-Butyldimethylsilyloxy)methyl)pyrrolidin-1-yl)-2-fluoronicotinaldehyde oxime

登记号

• MDL号: MFCD15530254
• PubChem SID: 162056319
• PubChem CID: 46318071

理论计算性质

• Log P: 4.1208
• 摩尔折射率: 93.9706 cm^3
• 极化性: 36.66533 Å^3
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 8.974936
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.1206326
• LogD (pH = 7.4): 4.109456

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): C17H28FN3O2Si

详细说明

Sigma Aldrich - ADE000095

Other Notes
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