(2R)-2-methoxy-3-(octadecyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate

• ChemBase编号: 155623
• 分子式: C27H58NO6P
• 平均质量: 523.726281
• 单一同位素质量: 523.40017521
• SMILES: CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC
• Canonical SMILES: CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(OCC[N+](C)(C)C)[O-])OC
• InChI: InChI=1S/C27H58NO6P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-32-25-27(31-5)26-34-35(29,30)33-24-22-28(2,3)4/h27H,6-26H2,1-5H3/t27-/m1/s1
• InChIKey: MHFRGQHAERHWKZ-HHHXNRCGSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-methoxy-3-(octadecyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate
• IUPAC传统名: (2R)-2-methoxy-3-(octadecyloxy)propyl 2-(trimethylammonio)ethyl phosphate
• 别名: ET-18-OCH3; 1-O-Octadecyl-2-O-methyl-sn-glycero-3-phosphorylcholine

登记号

• MDL号: MFCD00063527
• PubChem SID: 24898067; 162249761
• PubChem CID: 6918215

理论计算性质

• Acid pKa: 1.8552582
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.129306
• LogD (pH = 7.4): 5.1294017
• Log P: 3.1058018
• 摩尔折射率: 156.4723 cm^3
• 极化性: 58.304554 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 27
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: chloroform: soluble >25 mg/mL; DMSO: soluble; ethanol: soluble15 mg/mL at 45 °C
• 外观: white waxy solid

安全信息

• 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: ≥99% (TLC)
• 运输包装: wet ice
• Empirical Formula (Hill Notation): C27H58NO6P

详细说明

Sigma Aldrich - O9262

Biochem/physiol Actions
Phosphoinositide-specific phospholipase C (PI-PLC) inhibitor.