({[(diaminomethylidene)amino]amino}(4-methylphenyl)methyl)phosphinic acid

• ChemBase编号: 81861
• 分子式: C9H15N4O2P
• 平均质量: 242.214761
• 单一同位素质量: 242.09326237
• SMILES: P(=O)(C(c1ccc(cc1)C)NN=C(N)N)O
• Canonical SMILES: NC(=NNC(c1ccc(cc1)C)P(=O)O)N
• InChI: InChI=1S/C9H15N4O2P/c1-6-2-4-7(5-3-6)8(16(14)15)12-13-9(10)11/h2-5,8,12,16H,1H3,(H,14,15)(H4,10,11,13)
• InChIKey: SNZCQHCDDUOMCH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00219282
• PubChem SID: 162068980
• PubChem CID: 6365051

理论计算性质

• Acid pKa: 1.6479245
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 0.43646255
• LogD (pH = 7.4): 0.43631375
• Log P: 0.43649822
• 摩尔折射率: 72.4755 cm^3
• 极化性: 23.96985 Å^3
• 极化表面积: 113.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true