86-96-4

• 常用中文名：2,4-喹唑啉二酮
• 常用英文名：Benzoyleneurea
• CAS号：86-96-4
• 分子式：C₈H₆N₂O₂
• 分子量：162.145
• 相关类别： 医药中间体 杂环化合物 喹啉类化合物
• 发布时间：2018-05-14 08:00:00
• 更新时间：2024-01-02 22:37:36
• Benzoyleneurea 拥有抗菌活性。Benzoyleneurea 支架常被用作合成新型 PGGTase-I 的抑制剂。

名称

• 中文名: 2,4-喹唑啉二酮
• 英文名: Benzoyleneurea
• 中文别名: 硫化氢氨钾; 苯并四氢嘧啶-2,4-二酮; 2,4-二羟基喹唑啉; 亚苯甲酰基脲; 亚苯甲酰基脲; 2,4(1H,3H)-喹唑啉二酮; 2,4(1H,3H)-喹唑啉二酮; 喹唑啉-2,4-二酮
• 英文别名: 1H,3H-quinazoline-2,4-dione; 2-keto-4-quinazolinone; 1H-quinazoline-2,4-dione; quinazolinedione; Quinazoline-2,4-dione; benzouracil; 4-Dihydroxy quinazoline; 2,4-dioxo-1,2,3,4-tetrahydroquinazoline; quinazolin-2,4(1H,3H)-dione; 2,4-quinazolinediol; Quinazolin-2,4-dione; 2,4(1H,3H)-Quinazolinedione; Chinazolin-2,4(1H,3H)-dion; ghko; 2,4-quinazolinedione; 2,4(1H,3H)-Quinaozinedione; EINECS 201-712-6; 2,4-DIHYDROXYQUINAZOLINE; benzoylene urea; quinazoline-2,4-diol; MFCD00006699; quinazoline-2,4(1H,3H)-dione

物化性质

• 密度: 1.3±0.1 g/cm3
• 沸点: 491.9ºC at 760 mmHg
• 熔点: 300 °C(lit.)
• 分子式: C₈H₆N₂O₂
• 分子量: 162.145
• 精确质量: 162.042923
• PSA: 65.72000
• LogP: 0.55
• 外观性状: 白色至淡粉红色松软的粉末
• 折射率: 1.587
• 储存条件:

  避光，密闭保存。

• 水溶解性: 水溶性：可溶
• 分子结构:

  1、 摩尔折射率：40.77

  2、 摩尔体积（m³/mol）：121.3

  3、 等张比容（90.2K）：319.3

  4、 表面张力（dyne/cm）：47.9

  5、 极化率（10^-24cm³）：16.16

• 计算化学:

  1.疏水参数计算参考值（XlogP）:无

  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:0

  5.互变异构体数量:12

  6.拓扑分子极性表面积58.2

  7.重原子数量:12

  8.表面电荷:0

  9.复杂度:227

  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:0

  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

• 更多:

  1. 性状：白色针状晶体

  2. 密度（g/mL,25/4℃）：未确定

  3. 相对蒸汽密度（g/mL,空气=1）：未确定

  4. 熔点（ºC）：300℃

  5. 沸点（ºC,常压）：未确定

  6. 沸点（ºC,5.2kPa）：未确定

  7. 折射率：未确定

  8. 闪点（ºC）：未确定

  9. 比旋光度（º）：未确定

  10. 自燃点或引燃温度（ºC）：未确定

  11. 蒸气压（kPa,25ºC）：未确定

  12. 饱和蒸气压（kPa,60ºC）：未确定

  13. 燃烧热（KJ/mol）：未确定

  14. 临界温度（ºC）：未确定

  15. 临界压力（KPa）：未确定

  16. 油水（辛醇/水）分配系数的对数值：未确定

  17. 爆炸上限（%,V/V）：未确定

  18. 爆炸下限（%,V/V）：未确定

  19. 溶解性：溶于醇，不溶于水

生物活性

• 描述: Benzoyleneurea 拥有抗菌活性。Benzoyleneurea 支架常被用作合成新型 PGGTase-I 的抑制剂。
• 相关类别:
  研究领域 >> 感染
  信号通路 >> 抗感染 >> 细菌
• 参考文献:

  [1]. Carrico D, et al. Design, synthesis, and evaluation of potent and selective benzoyleneurea-based inhibitors of protein geranylgeranyltransferase-I. Bioorg Med Chem. 2005 Feb 1;13(3):677-88.

MSDS

Name: Benzoyleneurea Material Safety Data Sheet Synonym: 2,4(1H,3H)-Quinazolinedion CAS: 86-96-4 Section 1 - Chemical Product MSDS Name:Benzoyleneurea Material Safety Data Sheet Synonym:2,4(1H,3H)-Quinazolinedion Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 86-96-4 Benzoyleneurea 201-712-6 Hazard Symbols: None Listed. Risk Phrases: None Listed. Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW Not available. Potential Health Effects Eye: May cause eye irritation. Skin: May cause skin irritation. May be harmful if absorbed through the skin. Ingestion: May cause irritation of the digestive tract. May be harmful if swallowed. Inhalation: May cause 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. 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. 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: Use adequate ventilation to keep airborne concentrations low. Exposure Limits CAS# 86-96-4: 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: Powder Color: light pink Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: 300 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: C8H6N2O2 Molecular Weight: 162.15 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: Will not occur. Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 86-96-4: VA1390000 LD50/LC50: CAS# 86-96-4: Oral, mouse: LD50 = >3 gm/kg. Carcinogenicity: Benzoyleneurea - 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 Shipping Name: Not regulated. Hazard Class: UN Number: Packing Group: IMO Shipping Name: Not regulated. Hazard Class: UN Number: Packing Group: RID/ADR Shipping Name: Not regulated. Hazard Class: UN Number: Packing group: Section 15 - REGULATORY INFORMATION European/International Regulations European Labeling in Accordance with EC Directives Hazard Symbols: Not available. Risk Phrases: Safety Phrases: S 24/25 Avoid contact with skin and eyes. WGK (Water Danger/Protection) CAS# 86-96-4: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 86-96-4 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 86-96-4 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

毒理学数据: 1、急性毒性： 大鼠腹腔LD50：1200mg/kg； 小鼠口径LD50：>3mg/kg；小鼠腹腔LD50：1447mg/kg； 2、 生殖毒性 大鼠口径TDL0：17400 mg/kgSEX/DURATION CHEMICAL IDENTIFICATION RTECS NUMBER : VA1390000 CHEMICAL NAME : 2,4(1H,3H)-Quinazolinedione CAS REGISTRY NUMBER : 86-96-4 LAST UPDATED : 199112 DATA ITEMS CITED : 4 MOLECULAR FORMULA : C8-H6-N2-O2 MOLECULAR WEIGHT : 162.16 WISWESSER LINE NOTATION : T66 BMVMVJ HEALTH HAZARD DATA ACUTE TOXICITY DATA TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Intraperitoneal SPECIES OBSERVED : Rodent - rat DOSE/DURATION : 1200 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : CHTPBA Chimica Therapeutica. (Paris, France) V.1-8, 1965-73. For publisher information, see EJMCA5. Volume(issue)/page/year: 3,100,1968 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : >3 gm/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: 12,1204,1962 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Intraperitoneal SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 1447 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: 12,1204,1962 ** REPRODUCTIVE DATA ** TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Oral DOSE : 17400 mg/kg SEX/DURATION : male 8 day(s) pre-mating female 21 day(s) pre-mating TOXIC EFFECTS : Reproductive - Fertility - female fertility index (e.g. # females pregnant per # sperm positive females; # females pregnant per # females mated) REFERENCE : MPHEAE Medicina et Pharmacologia Experimentalis. (Basel, Switzerland) V.12-17, 1965-67. For publisher information, see PHMGBN. Volume(issue)/page/year: 15,7,1966

安全

• 安全声明 (欧洲): S24/25-S22
• WGK德国: 2
• RTECS号: VA1390000
• 海关编码: 2933990090

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海关

海关编码	2933990090
中文概述	2933990090. 其他仅含氮杂原子的杂环化合物. 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, 乌洛托品请注明外观, 6－己内酰胺请注明外观, 签约日期
Summary	2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%