[(3-methylbut-2-en-1-yl)oxy]phosphonic acid amine

• ChemBase编号: 154697
• 分子式: C5H14NO4P
• 平均质量: 183.142721
• 单一同位素质量: 183.06604456
• SMILES: CC(=CCOP(=O)(O)O)C.N
• Canonical SMILES: CC(=CCOP(=O)(O)O)C.N
• InChI: InChI=1S/C5H11O4P.H3N/c1-5(2)3-4-9-10(6,7)8;/h3H,4H2,1-2H3,(H2,6,7,8);1H3
• InChIKey: FLEGYDAACQHRAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-methylbut-2-en-1-yl)oxy]phosphonic acid amine
• IUPAC传统名: (3-methylbut-2-en-1-yl)oxyphosphonic acid amine
• 别名: 3,3-Dimethylallyl phosphate ammonium salt; 3-Methyl-2-butenyl phosphate ammonium salt; Phosphoric acid mono-(3-methyl-2-butenyl ester) ammonium salt; Prenyl phosphate ammonium salt; γ,γ-Dimethylallyl phosphate ammonium salt

登记号

• MDL号: MFCD18632546
• PubChem SID: 162248835
• PubChem CID: 55296254

理论计算性质

• Acid pKa: 1.7888846
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6581669
• LogD (pH = 7.4): -2.3351865
• Log P: 0.719103
• 摩尔折射率: 38.2524 cm^3
• 极化性: 14.724 Å^3
• 极化表面积: 66.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 德国WGK号: 3
• 保存温度: -20°C

产品相关信息

• 纯度: ≥93.0% (TLC)
• Empirical Formula (Hill Notation): C5H11O4P · xNH3