2-fluoro-4-iodo-6-(pyrrolidin-1-yl)-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

• ChemBase编号: 51628
• 分子式: C15H21BFIN2O2
• 平均质量: 418.0533132
• 单一同位素质量: 418.07248454
• SMILES: c1(c(nc(cc1I)N1CCCC1)F)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: Ic1cc(nc(c1B1OC(C(O1)(C)C)(C)C)F)N1CCCC1
• InChI: InChI=1S/C15H21BFIN2O2/c1-14(2)15(3,4)22-16(21-14)12-10(18)9-11(19-13(12)17)20-7-5-6-8-20/h9H,5-8H2,1-4H3
• InChIKey: CCRKZOQAUKFZBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-4-iodo-6-(pyrrolidin-1-yl)-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• IUPAC传统名: 2-fluoro-4-iodo-6-(pyrrolidin-1-yl)-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• 别名: 2-Fluoro-4-iodo-6-(pyrrolidin-1-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine; 2-Fluoro-4-iodo-6-(pyrrolidin-1-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

登记号

• MDL号: MFCD15530299
• PubChem SID: 162056391
• PubChem CID: 46318162

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.4644
• LogD (pH = 7.4): 5.4644
• Log P: 5.4644
• 摩尔折射率: 90.4329 cm^3
• 极化性: 35.75392 Å^3
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

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): C15H21BFIN2O2

详细说明

Sigma Aldrich - ADE000817

Other Notes
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