tert-butyl 3-{[(5-bromo-3-methoxypyridin-2-yl)oxy]methyl}pyrrolidine-1-carboxylate

• ChemBase编号: 44924
• 分子式: C16H23BrN2O4
• 平均质量: 387.26882
• 单一同位素质量: 386.08411923
• SMILES: c1(cnc(c(c1)OC)OCC1CN(CC1)C(=O)OC(C)(C)C)Br
• Canonical SMILES: COc1cc(Br)cnc1OCC1CCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H23BrN2O4/c1-16(2,3)23-15(20)19-6-5-11(9-19)10-22-14-13(21-4)7-12(17)8-18-14/h7-8,11H,5-6,9-10H2,1-4H3
• InChIKey: WTVFNKDDXNZPNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 3-{[(5-bromo-3-methoxypyridin-2-yl)oxy]methyl}pyrrolidine-1-carboxylate
• IUPAC传统名: tert-butyl 3-{[(5-bromo-3-methoxypyridin-2-yl)oxy]methyl}pyrrolidine-1-carboxylate
• 别名: tert-Butyl 3-((5-bromo-3-methoxypyridin-2-yloxy)methyl)pyrrolidine-1-carboxylate; tert-Butyl 3-((5-bromo-3-methoxypyridin-2-yloxy)-methyl)pyrrolidine-1-carboxylate; tert-Butyl 3-((5-bromo-3-methoxypyridin-2-yloxy)methyl)pyrrolidine-1-carboxylate

登记号

• MDL号: MFCD12922762
• PubChem SID: 162049687
• PubChem CID: 46737881

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7879686
• LogD (pH = 7.4): 2.787981
• Log P: 2.787981
• 摩尔折射率: 90.0335 cm^3
• 极化性: 35.120537 Å^3
• 极化表面积: 60.89 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): C16H23BrN2O4

详细说明

Sigma Aldrich - ADE000699

Other Notes
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