1,1,1,3,3,3-hexafluoro-2-(fluoromethoxy)propane

• ChemBase编号: 1105
• 分子式: C4H3F7O
• 平均质量: 200.0548424
• 单一同位素质量: 200.00721226
• SMILES: FC(F)(F)C(OCF)C(F)(F)F
• Canonical SMILES: FCOC(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C4H3F7O/c5-1-12-2(3(6,7)8)4(9,10)11/h2H,1H2
• InChIKey: DFEYYRMXOJXZRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,1,1,3,3,3-hexafluoro-2-(fluoromethoxy)propane
• IUPAC传统名: sevoflurane
• 商标名: Sevorane; Ultane; Sojourn, Ultane, Sevorane
• 别名: 氟甲基 1,1,1,3,3,3-六氟异丙醇醚; Sevoflurano [INN-Spanish]; Sevofluranum [INN-Latin]; Sevofluran; Sevoflurane; Fluoromethyl 1,1,1,3,3,3-hexafluoroisopropyl ether; 1,1,1,3,3,3-Hexafluoro-2-(fluoromethoxy)propane; Fluoromethyl 1,1,1,3,3,3-hexafluoroisopropyl ether; Sevoflurane; 1H,1H,3H-Perfluoro(3-methyl-2-oxabutane); 1,1,1,3,3,3-Hexafluoro-2-(fluoromethoxy)propane

登记号

• CAS号: 28523-86-6
• EC号: 000-000-0
• MDL号: MFCD00153189
• Beilstein号: 2041023
• 默克索引号: 148475
• PubChem SID: 160964568; 46508591
• PubChem CID: 5206
• CHEBI ID: 9130
• ATC码: N01AB08
• CHEMBL: 1200694
• Chemspider ID: 5017
• DrugBank ID: DB01236
• KEGG ID: D00547
• 美国药典/FDA物质标识码: 38LVP0K73A
• 维基百科标题: Sevoflurane

理论计算性质

JChem

• Acid pKa: 15.073239
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.2748387
• LogD (pH = 7.4): 2.2748387
• Log P: 2.2748387
• 摩尔折射率: 23.3038 cm^3
• 极化性: 8.891009 Å^3
• 极化表面积: 9.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.44
• LOG S: -2.13
• 溶解度: 1.48e+00 g/l

分子性质

理化性质

• 溶解度: Very slightly soluble
• 沸点: 58°C; 58°C
• 密度: 1.505
• 疏水性(logP): 2.341; 2.4

安全信息

• 保存注意事项: Irritant/Keep Cold
• RTECS编号: KO0737000
• TSCA收录: false; 否

药理学性质

• 给药途径: inhaled
• 法定药品分级: POM (UK); Rx-only (US)

产品相关信息

• 纯度: 95%; 98+%; 99%

详细说明

DrugBank - DB01236

• Drug Groups: approved
• Description: Sevoflurane (2,2,2-trifluoro-1-[trifluoromethyl]ethyl fluoromethyl ether), also called fluoromethyl, is a sweet-smelling, non-flammable, highly fluorinated methyl isopropyl ether used for induction and maintenance of general anesthesia. Together with desflurane, it is replacing isoflurane and halothane in modern anesthesiology. [Wikipedia]
• Indication: Used for induction and maintenance of general anesthesia in adult and pediatric patients for inpatient and outpatient surgery.
• Pharmacology: Sevoflurane (also called fluoromethyl) is a halogenated ether used for induction and maintenance of general anesthesia. Together with desflurane, it is replacing isoflurane and halothane in modern anesthesiology. It is often administered in nitrous oxide and pure oxygen. After desflurane it is the volatile anesthetic with the fastest onset and offset. It induces muscle relaxation and reduces pains sensitivity by altering tissue excitability. It does so by decreasing the extent of gap junction mediated cell-cell coupling and altering the activity of the channels that underlie the action potential.
• Toxicity: LC₅₀=49881 ppm/hr (rat), LD₅₀=10.8 g/kg (rat)
• Affected Organisms: Humans and other mammals
• Biotransformation: Relatively little biotransformation, only 5% is metabolized by cytochrome P450 CYP2E1 to hexafluoroisopropanol (HFIP) with release of inorganic fluoride and CO2. No other metabolic pathways have been identified for sevoflurane.
• Absorption: Rapidly absorbed into circulation via the lungs, however solubility in the blood is low.
• Half Life: 15-23 hours
• Elimination: The low solubility of sevoflurane facilitates rapid elimination via the lungs. In vivo metabolism studies suggest that approximately 5% of the sevoflurane dose may be metabolized. Up to 3.5% of the sevoflurane dose appears in the urine as inorganic fluoride.
• External Links: Wikipedia; RxList; Drugs.com