({[(diaminomethylidene)amino]amino}(3,4,5-trimethoxyphenyl)methyl)phosphinic acid

• ChemBase编号: 84958
• 分子式: C11H19N4O5P
• 平均质量: 318.266121
• 单一同位素质量: 318.10930636
• SMILES: P(=O)(C(c1cc(c(c(c1)OC)OC)OC)NN=C(N)N)O
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(P(=O)O)NN=C(N)N
• InChI: InChI=1S/C11H19N4O5P/c1-18-7-4-6(5-8(19-2)9(7)20-3)10(21(16)17)14-15-11(12)13/h4-5,10,14,21H,1-3H3,(H,16,17)(H4,12,13,15)
• InChIKey: NCDGIKGWTVUBED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({[(diaminomethylidene)amino]amino}(3,4,5-trimethoxyphenyl)methyl)phosphinic acid
• IUPAC传统名: {[(diaminomethylidene)amino]amino}(3,4,5-trimethoxyphenyl)methylphosphinic acid
• 别名: [2-(diaminomethylidene)hydrazino](3,4,5-trimethoxyphenyl)methylphosphinic acid

登记号

• MDL号: MFCD00220294
• PubChem SID: 162072074
• PubChem CID: 6365077

理论计算性质

• Acid pKa: 1.6604091
• 质子受体: 9
• 质子供体: 4
• LogD (pH = 5.5): -0.78884226
• LogD (pH = 7.4): -0.78922874
• Log P: -0.788812
• 摩尔折射率: 86.8239 cm^3
• 极化性: 29.881464 Å^3
• 极化表面积: 141.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true