115-67-3

• 常用中文名：甲乙双酮
• 常用英文名：paramethadione (500 mg)
• CAS号：115-67-3
• 分子式：C₇H₁₁NO₃
• 分子量：157.16700
• 相关类别： 原料药 神经系统用药 抗癫痫及抗惊厥药
• 发布时间：2018-03-08 08:00:00
• 更新时间：2024-01-10 16:59:47
• Parametadione(异噻二酮)是一种抗癫痫药物[1]。

名称

• 中文名: 甲乙双酮
• 英文名: 5-ethyl-3,5-dimethyl-1,3-oxazolidine-2,4-dione
• 英文别名: Parametadione [DCIT]; 5-ethyl-3,5-dimethyl-oxazolidine-2,4-dione; Paramethadionum; Parametadiona; Parametadione; 5-Ethyl-3,5-dimethyloxazolidine-2,4-dione; Paramethadion; Parametadiona [INN-Spanish]; Isoethadione; Paramethadionum [INN-Latin]; Paradione; EINECS 204-098-8; paramethadione; 5-Aethyl-3,5-dimethyl-oxazolidin-2,4-dion; 3,5-Dimethyl-5-ethyl-2,4-oxazoldion; Paradione (TN)

物化性质

• 密度: d425 1.1180-1.1240
• 沸点: 281.82°C (rough estimate)
• 分子式: C₇H₁₁NO₃
• 分子量: 157.16700
• 精确质量: 157.07400
• PSA: 46.61000
• LogP: 0.70160
• 折射率: nD25 1.449
• 分子结构:

  1、 摩尔折射率：37.91

  2、 摩尔体积（cm³/mol）：139.8

  3、 等张比容（90.2K）：334.0

  4、 表面张力（dyne/cm）：32.5

  5、 极化率（10-24cm3）：15.03

• 计算化学:

  1.疏水参数计算参考值（XlogP）:0.8

  2.氢键供体数量:0

  3.氢键受体数量:3

  4.可旋转化学键数量:1

  5.互变异构体数量:无

  6.拓扑分子极性表面积46.6

  7.重原子数量:11

  8.表面电荷:0

  9.复杂度:214

  10.同位素原子数量:0

  11.确定原子立构中心数量:0

  12.不确定原子立构中心数量:1

  13.确定化学键立构中心数量:0

  14.不确定化学键立构中心数量:0

  15.共价键单元数量:1

生物活性

• 描述: Parametadione(异噻二酮)是一种抗癫痫药物[1]。
• 相关类别:
  信号通路 >> 其他 >> 其他
  研究领域 >> 神经疾病
• 参考文献:

  [1]. Iravani J. Die Wirkung einiger zentral wirksamer Pharmaka auf die synaptische Ubertragung im Krebsmuskel [The effect of some centrally acting drugs on the synaptic transmission in the crayfish muscle]. Naunyn Schmiedebergs Arch Exp Pathol Pharmakol. 1965 Aug 20;251(4):375-95.

毒性和生态

CHEMICAL IDENTIFICATION RTECS NUMBER : RP9800000 CHEMICAL NAME : 2,4-Oxazolidinedione, 5-ethyl-3,5-dimethyl- CAS REGISTRY NUMBER : 115-67-3 BEILSTEIN REFERENCE NO. : 0127715 LAST UPDATED : 199612 DATA ITEMS CITED : 6 MOLECULAR FORMULA : C7-H11-N-O3 MOLECULAR WEIGHT : 157.19 WISWESSER LINE NOTATION : T5OVNV EHJ C1 E2 E1 HEALTH HAZARD DATA ACUTE TOXICITY DATA TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 1 gm/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : 27ZQAG "Psychotropic Drugs and Related Compounds," 2nd ed., Usdin, E., and D.H. Efron, Washington, DC, 1972 Volume(issue)/page/year: -,280,1972 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Intraperitoneal SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 750 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : 27ZQAG "Psychotropic Drugs and Related Compounds," 2nd ed., Usdin, E., and D.H. Efron, Washington, DC, 1972 Volume(issue)/page/year: -,280,1972 ** REPRODUCTIVE DATA ** TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Oral DOSE : 2640 mg/kg SEX/DURATION : female 6-15 day(s) after conception TOXIC EFFECTS : Reproductive - Fertility - litter size (e.g. # fetuses per litter; measured before birth) Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death, e.g., stunted fetus) Reproductive - Effects on Embryo or Fetus - fetal death REFERENCE : TXAPA9 Toxicology and Applied Pharmacology. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1959- Volume(issue)/page/year: 37,126,1976 TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Oral DOSE : 2640 mg/kg SEX/DURATION : female 6-15 day(s) after conception TOXIC EFFECTS : Reproductive - Specific Developmental Abnormalities - musculoskeletal system Reproductive - Specific Developmental Abnormalities - homeostasis REFERENCE : TXAPA9 Toxicology and Applied Pharmacology. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1959- Volume(issue)/page/year: 37,126,1976 TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Unreported DOSE : 1273 mg/kg SEX/DURATION : female 8-10 day(s) after conception TOXIC EFFECTS : Reproductive - Specific Developmental Abnormalities - musculoskeletal system Reproductive - Specific Developmental Abnormalities - cardiovascular (circulatory) system REFERENCE : FEPRA7 Federation Proceedings, Federation of American Societies for Experimental Biology. (Bethesda, MD) V.1-46, 1942-87. Volume(issue)/page/year: 38,438,1979 *** REVIEWS *** TOXICOLOGY REVIEW AJMEAZ American Journal of Medicine. (Technical Pub., 875 Third Ave., New York, NY 10022) V.1- 1946- Volume(issue)/page/year: 38,409,1965

安全

• 危险品运输编码: NONH for all modes of transport
• 海关编码: 2934999090

合成路线

77-78-1 ~% 115-67-3

文献：Journal of the American Chemical Society, , vol. 66, p. 1244 US2575692 , ;

74-88-4 ~% 115-67-3

文献：US2559011 , ; DE834992 , ; DRP/DRBP Org.Chem.

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77-78-1 74-88-4
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海关

海关编码	2934999090
中文概述	2934999090. 其他杂环化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:20.0%
申报要素	品名, 成分含量, 用途
Summary	2934999090. other heterocyclic compounds. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%