lithium(1+) ion 1-(hexadecyloxy)-3-(2,2,2-trifluoroethoxy)propan-2-yl methyl phosphate

• ChemBase编号: 156042
• 分子式: C22H43F3LiO6P
• 平均质量: 498.4831906
• 单一同位素质量: 498.29093994
• SMILES: [Li+].CCCCCCCCCCCCCCCCOCC(COCC(F)(F)F)OP(=O)([O-])OC
• Canonical SMILES: CCCCCCCCCCCCCCCCOCC(OP(=O)(OC)[O-])COCC(F)(F)F.[Li+]
• InChI: InChI=1S/C22H44F3O6P.Li/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-29-18-21(31-32(26,27)28-2)19-30-20-22(23,24)25;/h21H,3-20H2,1-2H3,(H,26,27);/q;+1/p-1
• InChIKey: GDLMLQJISATCEL-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: lithium(1+) ion 1-(hexadecyloxy)-3-(2,2,2-trifluoroethoxy)propan-2-yl methyl phosphate
• IUPAC传统名: lithium(1+) ion 1-(hexadecyloxy)-3-(2,2,2-trifluoroethoxy)propan-2-yl methyl phosphate
• 别名: 1-Hexadecyl-3-(trifluoroethyl)-sn-glycero-2-phosphomethanol lithium; MJ33 lithium salt

登记号

• CAS号: 199106-13-3
• MDL号: MFCD03787978
• PubChem SID: 162250180; 24278549
• PubChem CID: 4214

理论计算性质

• Acid pKa: 1.8975191
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.964013
• LogD (pH = 7.4): 4.9393773
• Log P: 7.315453
• 摩尔折射率: 118.7877 cm^3
• 极化性: 46.977295 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 24
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: H2O: ≥5 mg/mL (warmed at 60 °C)
• 外观: white to beige powder

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: 2-8°C

产品相关信息

• 纯度: ≥90% (NMR)
• Empirical Formula (Hill Notation): C22H43F3O6PLi

详细说明

Sigma Aldrich - M3315

Biochem/physiol Actions
Novel, active site directed, specific, competitive and reversible inhibitor of phospholipase A2 (PLA2).