dilithium(1+) ion (butanoyloxy)phosphonate

• ChemBase编号: 163496
• 分子式: C4H7Li2O5P
• 平均质量: 179.951141
• 单一同位素质量: 180.03511905
• SMILES: C(CC(=O)OP(=O)([O-])[O-])C.[Li+].[Li+]
• Canonical SMILES: CCCC(=O)OP(=O)([O-])[O-].[Li+].[Li+]
• InChI: InChI=1S/C4H9O5P.2Li/c1-2-3-4(5)9-10(6,7)8;;/h2-3H2,1H3,(H2,6,7,8);;/q;2*+1/p-2
• InChIKey: LYSLBSXUMUEWGV-UHFFFAOYSA-L

名称和登记号

名称

• IUPAC标准名: dilithium(1+) ion (butanoyloxy)phosphonate
• IUPAC传统名: dilithium(1+) ion butanoyl phosphate
• 别名: Butanoic Acid Phosphono Ester Dilithium Salt; Butanoyl Phosphate Dilithium Salt; Butyryl Phosphate Dilithium Salt

登记号

• PubChem SID: 162257631
• PubChem CID: 71314456

理论计算性质

• Acid pKa: 1.2343835
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1708274
• LogD (pH = 7.4): -3.2458498
• Log P: 0.26789364
• 摩尔折射率: 30.7879 cm^3
• 极化性: 13.143074 Å^3
• 极化表面积: 89.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Water
• 外观: White Solid
• 熔点: >300°C

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - B693820

Butyryl phosphate has a role in metabolism of Clostridium tetanomorphum.

参考文献

• Twarog, R., et al.: J. Bacteriol., 86, 112 (1963)