dilithium(1+) ion ethyl [(ethyl phosphonato)methyl]phosphonate

• ChemBase编号: 74935
• 分子式: C5H12Li2O6P2
• 平均质量: 243.974702
• 单一同位素质量: 244.04292046
• SMILES: P(=O)(OCC)([O-])CP(=O)(OCC)[O-].[Li+].[Li+]
• Canonical SMILES: CCOP(=O)(CP(=O)(OCC)[O-])[O-].[Li+].[Li+]
• InChI: InChI=1S/C5H14O6P2.2Li/c1-3-10-12(6,7)5-13(8,9)11-4-2;;/h3-5H2,1-2H3,(H,6,7)(H,8,9);;/q;2*+1/p-2
• InChIKey: CZHWNBIZBHJJRH-UHFFFAOYSA-L

名称和登记号

名称

• IUPAC标准名: dilithium(1+) ion ethyl [(ethyl phosphonato)methyl]phosphonate
• IUPAC传统名: diLithoTab ethyl (ethyl phosphonato)methylphosphonate
• 别名: Diethyl methylenebisphosphonate-P,P'-dilithium salt

登记号

• MDL号: MFCD03453070
• PubChem SID: 162039853
• PubChem CID: 2773722

理论计算性质

• Acid pKa: 1.3911431
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -5.132779
• LogD (pH = 7.4): -5.171482
• Log P: -0.5603471
• 摩尔折射率: 44.0969 cm^3
• 极化性: 18.928963 Å^3
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true