tert-butyl 3,5-diiodopyridin-4-yl carbonate

• ChemBase编号: 44920
• 分子式: C10H11I2NO3
• 平均质量: 447.00818
• 单一同位素质量: 446.88283922
• SMILES: c1(cncc(c1OC(=O)OC(C)(C)C)I)I
• Canonical SMILES: O=C(Oc1c(I)cncc1I)OC(C)(C)C
• InChI: InChI=1S/C10H11I2NO3/c1-10(2,3)16-9(14)15-8-6(11)4-13-5-7(8)12/h4-5H,1-3H3
• InChIKey: AJSQVXIEJSVQID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 3,5-diiodopyridin-4-yl carbonate
• IUPAC传统名: tert-butyl 3,5-diiodopyridin-4-yl carbonate
• 别名: tert-Butyl 3,5-diiodopyridin-4-yl carbonate; tert-Butyl 3,5-diiodopyridin-4-yl carbonate

登记号

• MDL号: MFCD12922758
• PubChem SID: 162049683
• PubChem CID: 46737877

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.893814
• LogD (pH = 7.4): 3.8939722
• Log P: 3.893974
• 摩尔折射率: 77.1877 cm^3
• 极化性: 30.886793 Å^3
• 极化表面积: 48.42 Å^2
• 可自由旋转的化学键: 4
• 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): C10H11I2NO3

详细说明

Sigma Aldrich - ADE000694

Other Notes
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