barium(2+) ion 3-(phosphonatooxy)propanenitrile

• ChemBase编号: 165094
• 分子式: C3H4BaNO4P
• 平均质量: 286.368921
• 单一同位素质量: 286.89304124
• SMILES: P(=O)(OCCC#N)([O-])[O-].[Ba+2]
• Canonical SMILES: N#CCCOP(=O)([O-])[O-].[Ba+2]
• InChI: InChI=1S/C3H6NO4P.Ba/c4-2-1-3-8-9(5,6)7;/h1,3H2,(H2,5,6,7);/q;+2/p-2
• InChIKey: MRQIDZJGQMWVQR-UHFFFAOYSA-L

名称和登记号

名称

• IUPAC标准名: barium(2+) ion 3-(phosphonatooxy)propanenitrile
• IUPAC传统名: barium(2+) ion 3-(phosphonatooxy)propanenitrile
• 别名: Barium 2-Cyanoethyl Phosphate; Barium β-Cyanoethyl Phosphate; 2-Cyanoethyl Phosphate, Barium Salt Dihydrate

登记号

• CAS号: 5015-38-3
• PubChem SID: 162259227
• PubChem CID: 78714

理论计算性质

• Acid pKa: 1.4628919
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.2786443
• LogD (pH = 7.4): -4.1937447
• Log P: -0.8691982
• 摩尔折射率: 26.6541 cm^3
• 极化性: 11.117745 Å^3
• 极化表面积: 96.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: >300°C

详细说明

Toronto Research Chemicals - C980950

A phosphorylating agent with a protecting group sensitive to mild alkali, useful as an intermediate in the synthesis of nucleotides.

参考文献

• Tener, G.M.: J. ACS, 83, 159-168 (1961)