4-nitrophenyl 2-(trimethylazaniumyl)ethyl phosphate

• ChemBase编号: 133024
• 分子式: C11H17N2O6P
• 平均质量: 304.236241
• 单一同位素质量: 304.0824229
• SMILES: C[N+](C)(C)CCOP(=O)([O-])Oc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: [O-]P(=O)(Oc1ccc(cc1)[N+](=O)[O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C11H17N2O6P/c1-13(2,3)8-9-18-20(16,17)19-11-6-4-10(5-7-11)12(14)15/h4-7H,8-9H2,1-3H3
• InChIKey: NAIXASFEPQPICN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-nitrophenyl 2-(trimethylazaniumyl)ethyl phosphate
• IUPAC传统名: 4-nitrophenyl 2-(trimethylammonio)ethyl phosphate
• 别名: p-Nitrophenylphosphorylcholine; NPCC; Phosphocholine 4-nitrophenyl ester; O-(4-Nitrophenylphosphoryl)choline; 2-[[Hydroxy(4-nitrophenoxy)phosphinyl]oxy]-N,N,N-trimethyl-ethanaminium Inner Salt; 4-Nitrophenylphosphorylcholine

登记号

• CAS号: 21064-69-7
• MDL号: MFCD00077834
• Beilstein号: 1895422
• PubChem SID: 162227301; 24897755
• PubChem CID: 4307994

理论计算性质

• Acid pKa: 1.3335391
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.78635997
• LogD (pH = 7.4): -0.786331
• Log P: -2.8099318
• 摩尔折射率: 83.5298 cm^3
• 极化性: 28.030464 Å^3
• 极化表面积: 104.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: H2O: soluble0.1 g/mL, clear, faintly yellow; Methanol; Water
• 外观: Pale Yellow Solid
• 熔点: 233-235°C

安全信息

• 保存条件: -20°C Freezer, Under Inert Atmosphere
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

• 纯度: ≥98.0% (TLC)
• 杂质: ≤5% water
• Empirical Formula (Hill Notation): C11H17N2O6P

详细说明

Sigma Aldrich - N5879

Application
Reported to be useful in assay of Phospholipase C.

Sigma Aldrich - 73739

Other Notes
Assay of phospholipase C1,2

参考文献

• Biochem., 11, 766 (1972)