2,2-dichloro-1,1-difluoro-1-methoxyethane

• ChemBase编号: 900
• 分子式: C3H4Cl2F2O
• 平均质量: 164.9660664
• 单一同位素质量: 163.96072655
• SMILES: ClC(Cl)C(F)(F)OC
• Canonical SMILES: COC(C(Cl)Cl)(F)F
• InChI: InChI=1S/C3H4Cl2F2O/c1-8-3(6,7)2(4)5/h2H,1H3
• InChIKey: RFKMCNOHBTXSMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dichloro-1,1-difluoro-1-methoxyethane
• IUPAC传统名: methoxyflurane
• 商标名: Analgizer; Anecotan; Ingalan; Inhalan; Methofane; Methoxane; Metofane; Penthrane; Pentran; Pentrane
• 别名: 2,2-二氯-1,1-二氟乙基 甲基 醚; Methoxyflurane; 2,2-Dichloro-1,1-difluoro-1-methoxyethane; 2,2-Dichloro-1,1-difluoroethyl methyl ether 96%; (2,2-Dichloro-1,1-difluoroethyl) methyl ether; Methoxyfluranum [INN-Latin]; Methoxyfluran; Methoxyfluorane; Methoxyfluoran; Methoxifluranum; Methoxiflurane; Methoflurane; Metossiflurano [Dcit]; Metoxiflurano [INN-Spanish]; MOF; Metoxfluran; Metoxifluran; Methoxyflurane; 2,2-dichloro-1,1-difluoroethyl methyl ether; 2,2-Dichloro-1,1-difluoroethyl methyl ether

登记号

• CAS号: 76-38-0
• EC号: 200-956-0
• MDL号: MFCD00040144
• Beilstein号: 1737766
• 默克索引号: 145994
• PubChem SID: 46508879; 160964363
• PubChem CID: 4116
• ATC码: N02BG09
• CHEMBL: 1341
• Chemspider ID: 3973
• DrugBank ID: DB01028
• KEGG ID: D00544
• 美国药典/FDA物质标识码: 30905R8O7B
• 维基百科标题: Methoxyflurane

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.3058782
• LogD (pH = 7.4): 2.3058782
• Log P: 2.3058782
• 摩尔折射率: 27.975 cm^3
• 极化性: 10.684055 Å^3
• 极化表面积: 9.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.01
• LOG S: -1.41
• 溶解度: 6.46e+00 g/l

分子性质

理化性质

• 溶解度: 2.83E+004 mg/L
• 熔点: -35°C; -36°C
• 沸点: 103-104.5°C; 105°C
• 闪点: 37°C; 37°C(98°F)
• 密度: 1.426; 1.4262; 1.440
• 折射率: 1.386; 1.3861
• 疏水性(logP): 1.8

安全信息

• 保存注意事项: Flammable/Mutagenic/Harmful; IRRITANT
• RTECS编号: KN7820000
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 联合国危险货物编号: UN3271
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): III
• 危险公开号: 10-36-68
• 安全公开号: 23-26-36/37
• TSCA收录: false; 否
• GHS危险品标识: GHS02; GHS07; GHS08
• GHS危险声明: H226-H341-H319
• GHS警示性声明: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A

药理学性质

• 给药途径: Inhalation
• 代谢: 70%
• 法定药品分级: S4 (Australia)
• 妊娠期药物分类: C (Australia); C (US)

产品相关信息

• 纯度: 97%; 98%

详细说明

DrugBank - DB01028

• Drug Groups: approved
• Description: An inhalation anesthetic. Currently, methoxyflurane is rarely used for surgical, obstetric, or dental anesthesia. If so employed, it should be administered with nitrous oxide to achieve a relatively light level of anesthesia, and a neuromuscular blocking agent given concurrently to obtain the desired degree of muscular relaxation. (From AMA Drug Evaluations Annual, 1994, p180)
• Indication: For use in the induction and maintenance of general anesthesia
• Pharmacology: Methoxyflurane is a general inhalation anesthetic used for induction and maintenance of general anesthesia. 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: LD₅₀=3600 mg/kg (Orally in rats). Symptoms of overexposure include eye irritation, CNS depression, analgesia, anesthesia, seizures, respiratory depression, and liver and kidney damage.
• Affected Organisms: Humans and other mammals
• Biotransformation: Hepatic.
• External Links: Wikipedia