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

• ChemBase编号: 44889
• 分子式: C15H21IN2O3
• 平均质量: 404.24331
• 单一同位素质量: 404.05969054
• SMILES: c1cnc(c(c1)I)OCC1CN(CC1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(C1)COc1ncccc1I)OC(C)(C)C
• InChI: InChI=1S/C15H21IN2O3/c1-15(2,3)21-14(19)18-8-6-11(9-18)10-20-13-12(16)5-4-7-17-13/h4-5,7,11H,6,8-10H2,1-3H3
• InChIKey: DPPJZODPZSNYBF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD12922746
• PubChem SID: 162049652
• PubChem CID: 46737869

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1058128
• LogD (pH = 7.4): 3.1058438
• Log P: 3.1058443
• 摩尔折射率: 89.31 cm^3
• 极化性: 34.91218 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5
• 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): C15H21IN2O3

详细说明

Sigma Aldrich - ADE000681

Other Notes
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