4-aminophenyl 2-(trimethylazaniumyl)ethyl phosphate

• ChemBase编号: 83199
• 分子式: C11H19N2O4P
• 平均质量: 274.253321
• 单一同位素质量: 274.10824373
• SMILES: O(c1ccc(cc1)N)P(=O)(OCC[N+](C)(C)C)[O-]
• Canonical SMILES: Nc1ccc(cc1)OP(=O)(OCC[N+](C)(C)C)[O-]
• InChI: InChI=1S/C11H19N2O4P/c1-13(2,3)8-9-16-18(14,15)17-11-6-4-10(12)5-7-11/h4-7H,8-9,12H2,1-3H3
• InChIKey: SBUYBNIDQXQZSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-aminophenyl 2-(trimethylazaniumyl)ethyl phosphate
• IUPAC传统名: APPC; 4-aminophenyl 2-(trimethylaminio)ethyl phosphate
• 别名: 2-[[(4-Aminophenoxy)hydroxyphosphinyl]oxy]-N,N,N-trimethyl-ethanaminium; 4-Aminophenyl 2-(trimethylammonio)ethyl phosphate; 4-Aminophenylphosphorylcholine

登记号

• CAS号: 102185-28-4
• MDL号: MFCD00063476
• PubChem SID: 162070318
• PubChem CID: 128061

理论计算性质

• Acid pKa: 0.6672202
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.567825
• LogD (pH = 7.4): -1.5554016
• Log P: -3.3646936
• 摩尔折射率: 80.9055 cm^3
• 极化性: 27.185635 Å^3
• 极化表面积: 84.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Water
• 外观: Off White to Pale Beige Solid
• 熔点: >256°C (dec.); 270-273°C

安全信息

• 保存条件: Amber Vial, -20°C Freezer, Under Inert Atmosphere
• 保存注意事项: Irritant/Store at -20°C/Store under Argon

详细说明

Apollo Scientific Ltd - OR2600T

May be diazotized for coupling.

参考文献

• Bruderer, U., et al.: Mol. Immunol., 26, 63 (1989)