90-49-3

• 常用中文名：(2-苯基丁酰基)脲
• 常用英文名：Pheneturide
• CAS号：90-49-3
• 分子式：C₁₁H₁₄N₂O₂
• 分子量：206.24100
• 发布时间：2018-10-03 09:33:35
• 更新时间：2024-01-02 17:59:33
• 苯巴比妥的脱羧产物苯乙脲(乙基苯乙酰胺,M 551)可用于预防精神运动性癫痫[1]。

名称

• 中文名: 苯丁酰脲
• 英文名: 2-phenylbutyrylurea
• 中文别名: 乙苯乙酰脲; Beta刴ethoxynaph-talene; 1-((乙基)苯乙酰)脲
• 英文别名: Lircapyl; Phenuride; ETHYLPHENACEMIDE; PBU; EINECS 201-998-2; S 46; PHENETURIDE; Benuride; MFCD00069050

物化性质

• 密度: 1.15g/cm3
• 熔点: 149.5 °C
• 分子式: C₁₁H₁₄N₂O₂
• 分子量: 206.24100
• 精确质量: 206.10600
• PSA: 72.19000
• LogP: 2.46630
• 折射率: 1.547
• 储存条件: 2-8°C， 密封， 干燥
• 分子结构:

  1、 摩尔折射率56.89

  2、 摩尔体积（cm³/mol）：179.2

  3、 等张比容（90.2K）：469.0

  4、 表面张力（dyne/cm）：46.8

  5、 极化率（10-24cm3）：22.55

• 计算化学:

  1.疏水参数计算参考值（XlogP）:1.8

  2.氢键供体数量:2

  3.氢键受体数量:2

  4.可旋转化学键数量:3

  5.互变异构体数量:5

  6.拓扑分子极性表面积72.2

  7.重原子数量:15

  8.表面电荷:0

  9.复杂度:235

  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: 苯巴比妥的脱羧产物苯乙脲(乙基苯乙酰胺,M 551)可用于预防精神运动性癫痫[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]. R L Galeazzi, et al. Pharmacokinetics of phenylethylacetylurea (pheneturide), an old antiepileptic drug. J Pharmacokinet Biopharm. 1979 Oct;7(5):453-62.

MSDS

Name: Pheneturide Material Safety Data Sheet Synonym: alpha-Phenyl-alpha-ethylacetyl ure CAS: 90-49-3 Section 1 - Chemical Product MSDS Name:Pheneturide Material Safety Data Sheet Synonym:alpha-Phenyl-alpha-ethylacetyl ure Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 90-49-3 Pheneturide 201-998-2 Hazard Symbols: XN Risk Phrases: 22 36/37/38 Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW Harmful if swallowed. Irritating to eyes, respiratory system and skin. Potential Health Effects Eye: Causes eye irritation. Skin: Causes skin irritation. May be harmful if absorbed through the skin. Ingestion: Harmful if swallowed. May cause irritation of the digestive tract. Inhalation: Causes respiratory tract irritation. May be harmful if inhaled. Chronic: Not available. Section 4 - FIRST AID MEASURES Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Immediately flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid. Skin: Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Ingestion: Get medical aid. Wash mouth out with water. Inhalation: Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid. Notes to Physician: Treat symptomatically and supportively. Section 5 - FIRE FIGHTING MEASURES General Information: As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. Extinguishing Media: Use water spray, dry chemical, carbon dioxide, or chemical foam. Section 6 - ACCIDENTAL RELEASE MEASURES General Information: Use proper personal protective equipment as indicated in Section 8. Spills/Leaks: Vacuum or sweep up material and place into a suitable disposal container. Section 7 - HANDLING and STORAGE Handling: Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes. Storage: Store in a cool, dry place. Store in a tightly closed container. Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION Engineering Controls: Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low. Exposure Limits CAS# 90-49-3: Personal Protective Equipment Eyes: Not available. Skin: Wear appropriate protective gloves to prevent skin exposure. Clothing: Wear appropriate protective clothing to prevent skin exposure. Respirators: Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced. Section 9 - PHYSICAL AND CHEMICAL PROPERTIES Physical State: Crystalline powder Color: white Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: 149 - 152 deg C Autoignition Temperature: Not available. Flash Point: Not available. Explosion Limits, lower: Not available. Explosion Limits, upper: Not available. Decomposition Temperature: Solubility in water: Specific Gravity/Density: Molecular Formula: C11H14N2O2 Molecular Weight: 206.24 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Stable under normal temperatures and pressures. Conditions to Avoid: Incompatible materials. Incompatibilities with Other Materials: Strong oxidizing agents. Hazardous Decomposition Products: Nitrogen oxides, carbon monoxide, carbon dioxide. Hazardous Polymerization: Has not been reported Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 90-49-3: YU1225000 LD50/LC50: CAS# 90-49-3: Oral, mouse: LD50 = 910 mg/kg; Oral, rat: LD50 = >2063 mg/kg. Carcinogenicity: Pheneturide - Not listed by ACGIH, IARC, or NTP. Other: See actual entry in RTECS for complete information. Section 12 - ECOLOGICAL INFORMATION Section 13 - DISPOSAL CONSIDERATIONS Dispose of in a manner consistent with federal, state, and local regulations. Section 14 - TRANSPORT INFORMATION IATA Not regulated as a hazardous material. IMO Not regulated as a hazardous material. RID/ADR Not regulated as a hazardous material. Section 15 - REGULATORY INFORMATION European/International Regulations European Labeling in Accordance with EC Directives Hazard Symbols: XN Risk Phrases: R 22 Harmful if swallowed. R 36/37/38 Irritating to eyes, respiratory system and skin. Safety Phrases: S 26 In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S 37/39 Wear suitable gloves and eye/face protection. WGK (Water Danger/Protection) CAS# 90-49-3: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 90-49-3 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 90-49-3 is not listed on the TSCA inventory. It is for research and development use only. SECTION 16 - ADDITIONAL INFORMATION N/A

毒性和生态

CHEMICAL IDENTIFICATION RTECS NUMBER : YU1225000 CHEMICAL NAME : Urea, (2-phenylbutyryl)- CAS REGISTRY NUMBER : 90-49-3 LAST UPDATED : 199309 DATA ITEMS CITED : 5 MOLECULAR FORMULA : C11-H14-N2-O2 MOLECULAR WEIGHT : 206.27 WISWESSER LINE NOTATION : ZVMVY2&R HEALTH HAZARD DATA ACUTE TOXICITY DATA TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Rodent - rat DOSE/DURATION : >2063 mg/kg TOXIC EFFECTS : Behavioral - somnolence (general depressed activity) REFERENCE : ARZNAD Arzneimittel-Forschung. Drug Research. (Editio Cantor Verlag, Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.) V.1- 1951- Volume(issue)/page/year: 18,524,1968 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 910 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)/page/year: 6,114,1982 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Intraperitoneal SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 312 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : THERAP Therapie. (Doin, Editeurs, 8, Place de l'Odeon, F-75006 Paris, France) V.1- 1946- Volume(issue)/page/year: 22,641,1967 TYPE OF TEST : LDLo - Lowest published lethal dose ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Rodent - rabbit DOSE/DURATION : 1 gm/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : AIPTAK Archives Internationales de Pharmacodynamie et de Therapie. (Heymans Institute of Pharmacology, De Pintelaan 185, B-9000 Ghent, Belgium) V.4- 1898- Volume(issue)/page/year: 91,437,1952 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Rodent - guinea pig DOSE/DURATION : 641 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : AIPTAK Archives Internationales de Pharmacodynamie et de Therapie. (Heymans Institute of Pharmacology, De Pintelaan 185, B-9000 Ghent, Belgium) V.4- 1898- Volume(issue)/page/year: 91,437,1952

安全

• 危害码 (欧洲): Xi
• 危险品运输编码: UN 3249
• 包装等级: III
• 危险类别: 6.1(b)

合成路线

36854-57-6 57-13-6 ~% 90-49-3

文献：Journal of the American Chemical Society, , vol. 58, p. 1352 Chem. Zentralbl., , vol. 106, # I p. 1271 Journal of the Chemical Society, , p. 220,222

744-80-9 ~30% 90-49-3 50-06-6 65-85-0

文献：Polish Journal of Chemistry, , vol. 57, # 7-9 p. 799 - 807

36854-57-6 ~% 90-49-3

文献：Journal of the American Chemical Society, , vol. 58, p. 1352 Chem. Zentralbl., , vol. 106, # I p. 1271 Journal of the Chemical Society, , p. 220,222

50-06-6 ~% 90-49-3 90-27-7

文献：Acta Academiae Aboensis, Series B: Mathematica et Physica, , vol. 10, # 10 p. 8,15,19,22 Chem. Zentralbl., , vol. 108, # II p. 2004

6498-10-8 90-27-7 ~% 90-49-3

文献：Chemische Berichte, , vol. 119, # 2 p. 669 - 682

57-13-6 ~% 90-49-3

文献：DE249241 ; Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 10, p. 1165

7732-18-5 57-30-7 ~% 90-49-3

文献：Journal of the American Pharmaceutical Association (1912-1977), , vol. 38, p. 409

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36854-57-6 57-13-6 744-80-9 50-06-6
6498-10-8 90-27-7 7732-18-5 57-30-7
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