4-ethyl-2,6,7-trioxa-1$l^{5}-phosphabicyclo[2.2.2]octan-1-one

• ChemBase编号: 106083
• 分子式: C6H11O4P
• 平均质量: 178.122901
• 单一同位素质量: 178.03949546
• SMILES: CCC12COP(=O)(OC1)OC2
• Canonical SMILES: CCC12COP(=O)(OC1)OC2
• InChI: InChI=1S/C6H11O4P/c1-2-6-3-8-11(7,9-4-6)10-5-6/h2-5H2,1H3
• InChIKey: BYEFHDZWRALTEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-2,6,7-trioxa-1$l^{5}-phosphabicyclo[2.2.2]octan-1-one; 4-ethyl-2,6,7-trioxa-1λ^5-phosphabicyclo[2.2.2]octan-1-one
• IUPAC传统名: 4-ethyl-2,6,7-trioxa-1$l^{5}-phosphabicyclo[2.2.2]octan-1-one; 4-ethyl-2,6,7-trioxa-1λ^5-phosphabicyclo[2.2.2]octan-1-one
• 别名: ETBICYPHAT; 2,2-Bis(hydroxymethyl)butanol O,O′,O″-phosphate; Etbicyphat

登记号

• CAS号: 1005-93-2
• MDL号: MFCD00043597
• PubChem SID: 162089008
• PubChem CID: 13869

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 0.6562629
• LogD (pH = 7.4): 0.6562629
• Log P: 0.6562629
• 摩尔折射率: 37.8689 cm^3
• 极化性: 15.857209 Å^3
• 极化表面积: 44.76 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: 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

产品相关信息

• 纯度: ≥95% (NMR); 98%
• Empirical Formula (Hill Notation): C6H11O4P

详细说明

MP Biomedicals - 02199009

Purity: 98%
Synthetic, non-competitive GABA antagonist. Blocks GABA-gated Cl- channels. Inhibits dihydropicrotoxin binding and t-butylbicyclo-phosphorothionate binding.

Sigma Aldrich - E5277

Biochem/physiol Actions
Blocker of neuronal voltage-dependent and GABA-gated chloride channels; non-competitive GABA antagonist; causes epileptiform seizures.

参考文献

• Mol. Pharmacol., 23: 326 (1983).