Amobarbital 异戊巴比妥

CAS 57-43-2 MFCD00057558

化学结构图

57-43-2
SMILES: CCC1(CCC(C)C)C(=O)NC(=O)NC1=O

化学属性

Mol. FormulaC11H18N2O3
Mol. Weight226.31
Melting Point156-158 ºC
Solubility<0.1 G/100 ML AT 18.5 ºC
Appearance 白色结晶性粉末。熔点为156-158℃。易溶于苯，溶于乙醚、氯仿、乙醚和碱溶液，微溶于水（每1300ml水溶1g），不溶于石油醚，饱和水溶液对石蕊呈酸性。无臭，略带苦味。

别名和识别编码

Chemical NameBarbituric acid, 5-ethyl-5-isopentyl-
CAS Number57-43-2
Synonym ######## 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-e 5-Ethyl-5-(3-methylbutyl)-2,4,6(1H,3H,5H)-pyrimidinetrione; 5-Ethyl-5-isoamylmalonyl urea; 5-Ethyl-5-(3-methylbutyl)barbituric acid 5-Ethyl-5-(3-methylbutyl)-barbitursαure 5-Ethyl-5-(3-methylbutyl)barbituric acid 5-Ethyl-5-iso-pentylbarbituricacid 5-Ethyl-5-isoamylbarbituric acid 5-Ethyl-5-isoamylmalonyl urea 5-Ethyl-5-isopentyl barb 5-Ethyl-5-isopentyl-2,4,6(1H,3H,5H)-pyrimidinetrione 5-Ethyl-5-isopentylbarbituric acid 5-Ethyl-iso-amylbarbituricacid 5-Isoamyl-5-ethylbarbituric acid 5-ethyl-5-(3-methyl-butyl)-pyrimidine-2,4,6-trione 5-ethyl-5-(3-methylbutyl)-2,4,6(1H,3H,5H)-pyrimidinetrione 5-ethyl-5-(3-methylbutyl)-2,4,6(1h,3h,5h)-pyrimidinetrione 5-ethyl-5-(3-methylbutyl)barbituric acid {Che
EC Number200-330-7
MDL NumberMFCD00057558
Chemical Name Translation异戊巴比妥
Wiswesser Line NotationT6VMVMV FHJ F2 F2Y1&1
PubChem Substance ID2164
InChIInChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)
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分类

  • Heterocycles
  • Pharmaceuticals
  • Intermediates & Fine Chemicals
  • {uni_hamburg} no charge; nitrogen heterocycle; alicycle; 6RingOnly; 6ring; urea; amide; lactame; 1fragment

产品应用

  • Sedative, hypnotic.

相关文献及参考

  • Fliri, A., et al.: J. Med. Chem., 52, 8038 (2009),
  • Short: II/27B Title: Diamagnetic Susceptibility of Organic Compounds, Oils, Paraffins and Polyethylenes Author: Kumar, M.; Gupta, R. Editor: Gupta, Radha Raman Source: Landolt-Börnstein, New Series Volume: II/27B Year: 2008 Keyword: diamagnetic susceptibility; organic compounds ISBN: 978-3-540-44359-9 (print) ISBN: 978-3-540-45860-9 (online) Internet Resource: doi:10.1007/978-3-540-45860-9 RefComment: VIII, 503 p. With CD-ROM., Hardcover RefComment: Written for: Scientists and researchers in the fields of physics, chemistry, materials science RefComment: Supplement and Revised Editon to II/16 Abstract: The volume II/27 has been divided into three subvolumes according to the classes of compounds: Subvolume A: Diamagnetic susceptibility and magnetic anisotropy of inorganic and organometallic compounds; Subvolume B: Diamagnetic susceptibility of organic compounds, oils, paraffins and polyethylenes; Subvolume C: Diamagnetic susceptibility and magnetic anisotropy of organic compounds. The data presented in this volume are based on the literature survey of the chemical abstracts up to 2005. The calculated values of diamagnetic susceptibility of organic compounds in the present subvolume II/27B are presented along with their experimental values. They have been calculated with the use of structural parameters in structural formula by using different theoretical methods available in the literature.
  • Short: III/10a Title: Structure Data of Organic Crystals: C ... C 15 Author: Schudt-Weitz, G.; Strell, I. Editor: Hellwege, K.-H.; Hellwege, A.M. Source: Landolt-Börnstein, New Series Volume: III/10a Year: 1985 ISBN: 3-540-07834-7 ISBN: 978-3-540-07834-0 Internet Resource: DOI:10.1007/b19984 RefComment: XXII, 634 pages. Hardcover Abstract: The volume includes an alphabetical index of all substances and a separate "ring index" with all cyclic compounds.
  • Short: III/20a T

安全信息

Packing GroupIII
Hazard Class6.1(b)
UN Number 3249
Restrict {} 精神药品 精麻类化学品
RTECSCQ5075000 
TYPE OF TEST            : LD50 - Lethal

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent - rat
DOSE/DURATION           : 250 mg/kg
TOXIC EFFECTS :
   Behavioral - altered sleep time (including change in righting reflex)
   Behavioral - convulsions or effect on seizure threshold
   Lungs, Thorax, or Respiration - respiratory depression
REFERENCE :
   ARZNAD Arzneimittel-Forschung. Drug Research.  (Editio Cantor Verlag,
   Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.)  V.1-    1951-
   Volume(issue)/page/year: 21,719,1971

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Intravenous
SPECIES OBSERVED        : Mammal - dog
DOSE/DURATION           : 58 mg/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   NIIRDN Drugs in Japan (Ethical Drugs).  (Yakugyo Jiho Co., Ltd., Tokyo,
   Japan)  Volume(issue)/pag

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Subcutaneous
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : 212 mg/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   ARZNAD Arzneimittel-Forschung. Drug Research.  (Editio Cantor Verlag,
   Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.)  V.1-    1951-
   Volume(issue)/page/year: 15,688,1965

TYPE OF TEST            : LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Mammal - species unspecified
DOSE/DURATION           : 550 mg/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   JPETAB Journal of Pharmacology and Experimental Therapeutics.  (Williams &
   Wilkins Co., 428 E. Preston St., Baltimore, MD 21202)  V.1-    1909/10-
   Volume(issue)/page

Hazard statements
  • H301 Toxic if swallowed 吞食有毒
Precautionary statements
  • P264 Wash hands thoroughly after handling. 处理后要彻底洗净双手。
  • P270 Do not eat, drink or smoke when using this product. 使用本产品时不要吃东西，喝水或吸烟。
  • P301+P310
  • P321 Specific treatment (see … on this label). 具体治疗（见本标签上的）。
  • P330 Rinse mouth. 漱口
  • P405 Store locked up. 上锁保管。
  • P501 Dispose of contents/container to..… 处理内容物/容器.....

其他信息

  • MOL 文件:57-43-2.mol
  • 储运特性:库房通风低温干燥
  • 灭火剂:干粉、泡沫、砂土、二氧化碳, 雾状水
  • 毒性分级:高毒
  • Sigma Aldrich:57-43-2(sigmaaldrich)
  • 用途一:该品为中效类催眠药。具有镇静、催眠及抗惊厥作用。该品作用效果快而强。由于交易在肝内破坏，因此作用时间也短。久用会产生耐受性和成瘾性。肝肾功能严重不会时忌用或减量慎用。
  • 可燃性危险特性:可燃;高温产生有毒氮氧化物烟雾
  • 下游产品:阿米妥钠
  • 方法一:溴异戊烷经缩合、乙基化、环合而得。1.缩合将乙醇钠的乙醇溶液和乙酸乙酯加入干燥的反应罐中，65-70℃回流0.5h，冷至30℃以下，加入丙二酸二乙酯，搅拌1h。滴加溴异戊烷。加毕，45-50℃反应2h，升温至75-78℃，反应6h。回收乙醇至内温达120℃，再减压蒸除残留乙醇。冷至40℃时加水和少量磺化油，搅拌，静置分取酯层，减压蒸馏，收集相对密度为0.9622-0.9632馏分，得α-异戊基丙二酸二乙酯（[5398-08-3]，沸点240-242℃）。收率为84%。2.乙基化将乙醇钠的乙醇溶液和乙酸乙酯加入干燥的反应罐内，65-70℃回流0.5h，冷至40℃，加入异戊基丙二酸二乙酯，搅拌1h。于30℃加入溴乙烷。加毕，反应5h。升温至75-80℃，反应1h。蒸馏回收乙醇。冷至40℃，加水溶解。静置，分取酯层。减压蒸馏，收集相对密度为0.9532-0.9549馏分得α-乙基-α-异戊基丙二酸二乙酯。收率为87%。3.环合 由α-乙基-α-异戊基丙二酸二乙酯和尿素于75-80℃反应0.5h，回收乙醇，活性炭脱色，盐酸酸化，过滤，干燥得产品。环合收率为72-79%。
  • 急性毒性:口服-大鼠 LD50: 250 毫克/公斤; 口服-小鼠LD50: 345 毫克/公斤
  • MSDS 信息:Amobarbital(57-43-2).msds
  • 类别:有毒物品
  • 上游原料:尿素 --> 溴乙烷 --> 乙醇溶液 --> 活性炭(脱色) --> 乙基(异戊基)丙二酸二乙酯 --> 2-甲基丁烷(异戊烷) --> 异戊基丙二酸二乙酯 --> 磺化油

系列性分类

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