1,2,3-tributyl 2-[(2H3)acetyloxy]propane-1,2,3-tricarboxylate

• ChemBase编号: 178919
• 分子式: C20H34O8
• 平均质量: 402.47916
• 单一同位素质量: 402.22536805
• SMILES: C(OC(=O)CC(CC(=O)OCCCC)(C(=O)OCCCC)OC(=O)C)CCC
• Canonical SMILES: CCCCOC(=O)C(OC(=O)C)(CC(=O)OCCCC)CC(=O)OCCCC
• InChI: InChI=1S/C20H34O8/c1-5-8-11-25-17(22)14-20(28-16(4)21,19(24)27-13-10-7-3)15-18(23)26-12-9-6-2/h5-15H2,1-4H3
• InChIKey: QZCLKYGREBVARF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,2,3-tributyl 2-[(^2H₃)acetyloxy]propane-1,2,3-tricarboxylate
• IUPAC传统名: 1,2,3-tributyl 2-[(^2H₃)acetyloxy]propane-1,2,3-tricarboxylate
• 别名: Citric Acid Tributyl Ester Acetate-d3; ATBC-d3; Acetyl-d3 Butyl Citrate; Acetyl-d3 Tributyl Citrate; (Acetyl-d3)citric Acid Tributyl Ester; Blo-trol-d3; Citroflex 4A-S-d3; Citroflex A-d3; Citroflex A 4-d3; Citrofol BII-d3; Estaflex ATC-d3; Monocizer ATBC-d3; Morflex ATBC-d3; NSC 3894; Sansocizer ATBC; Tributyl 2-(Acetoxy-d3)-1,2,3-propane-tricarboxylate; Tributyl (Acetyl-d3)citrate; Tributyl Citrate Acetate-d3; Tributyl O-Acetylcitrate-d3; 2-(Acetyloxy-d3)-1,2,3-propanetricarboxylic Acid 1,2,3-Tributyl Ester

登记号

• PubChem SID: 164234829
• PubChem CID: 71752690

理论计算性质

• Acid pKa: 16.184124
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7611506
• LogD (pH = 7.4): 3.7611506
• Log P: 3.5278172
• 摩尔折射率: 100.7035 cm^3
• 极化性: 40.73243 Å^3
• 极化表面积: 105.2 Å^2
• 可自由旋转的化学键: 19
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - T772952

Labelled Tributyl O-Acetylcitrate (T772950). Topical pharmaceutical formulation anesthetic surfactant ester.

参考文献

• Cherian., et al.: Br. J. Anaesthesia, 87, 502 (2001)