tert-butyl 4-chloro-2-(3-hydroxyprop-1-yn-1-yl)pyridin-3-yl carbonate

• ChemBase编号: 51612
• 分子式: C13H14ClNO4
• 平均质量: 283.70756
• 单一同位素质量: 283.06113561
• SMILES: c1cnc(c(c1Cl)OC(=O)OC(C)(C)C)C#CCO
• Canonical SMILES: OCC#Cc1nccc(c1OC(=O)OC(C)(C)C)Cl
• InChI: InChI=1S/C13H14ClNO4/c1-13(2,3)19-12(17)18-11-9(14)6-7-15-10(11)5-4-8-16/h6-7,16H,8H2,1-3H3
• InChIKey: URKSQFHYXFJOAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-chloro-2-(3-hydroxyprop-1-yn-1-yl)pyridin-3-yl carbonate
• IUPAC传统名: tert-butyl 4-chloro-2-(3-hydroxyprop-1-yn-1-yl)pyridin-3-yl carbonate
• 别名: tert-Butyl 4-chloro-2-(3-hydroxyprop-1-ynyl)pyridin-3-yl carbonate; tert-Butyl 4-chloro-2-(3-hydroxyprop-1-ynyl)pyridin-3-yl carbonate; tert-Butyl 4-chloro-2-(3-hydroxyprop-1-ynyl)-pyridin-3-yl carbonate

登记号

• MDL号: MFCD15530284
• PubChem SID: 162056375
• PubChem CID: 46318149

理论计算性质

• Acid pKa: 13.904416
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7321465
• LogD (pH = 7.4): 2.73247
• Log P: 2.7324743
• 摩尔折射率: 67.3433 cm^3
• 极化性: 27.111052 Å^3
• 极化表面积: 68.65 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): C13H14ClNO4

详细说明

Sigma Aldrich - ADE000801

Other Notes
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