613-93-4

• 常用中文名：N-甲基苯甲酰胺
• 常用英文名：1MVR
• CAS号：613-93-4
• 分子式：C₈H₉NO
• 分子量：135.163
• 相关类别： 化学试剂 有机试剂 酰胺
• 发布时间：2018-03-13 08:00:00
• 更新时间：2024-01-01 18:47:38
• N-Methylbenzamide 是一种有效的磷酸二酯酶 10A (PDE10A) 抑制剂。N-Methylbenzamide 具有抗癌活性。

名称

• 中文名: N-甲基苯甲酰胺
• 英文名: n-methylbenzamide
• 中文别名: N-甲基苯甲醯胺
• 英文别名: N-MethylbenzaMide 10GR; n-methylbenzenecarboxamide; N-Methylbenzamide; N-Methylbenzenamide; n-methyl-benzamid; N-methyl benzamide; EINECS 210-362-3; Benzamide,N-methyl-(6CI,7CI,8CI,9CI); MFCD00011642; Benzamide, N-methyl-; 1MVR

物化性质

• 密度: 1.0±0.1 g/cm3
• 沸点: 254.9±23.0 °C at 760 mmHg
• 熔点: 76-78 °C(lit.)
• 分子式: C₈H₉NO
• 分子量: 135.163
• 闪点: 145.6±11.9 °C
• 精确质量: 135.068420
• PSA: 29.10000
• LogP: 1.66
• 外观性状: 白色晶体或结晶粉末
• 蒸汽压: 0.0±0.5 mmHg at 25°C
• 折射率: 1.519
• 储存条件:

  贮存：

  将密器密封，储存密封的主藏器内，并放在阴凉， 干爽的位置。

• 稳定性:

  性质与稳定性：

  常温常压下，或不分解产物。

• 分子结构:

  五、分子性质数据：

  1、 摩尔折射率：39.87

  2、 摩尔体积（m³/mol）：129.7

  3、 等张比容（90.2K）：320.4

  4、 表面张力（dyne/cm）：37.1

  5、 极化率（10 ^-24cm ³）：15.80

• 计算化学:

  1.疏水参数计算参考值（XlogP）:无

  2.氢键供体数量:1

  3.氢键受体数量:1

  4.可旋转化学键数量:1

  5.互变异构体数量:2

  6.拓扑分子极性表面积29.1

  7.重原子数量:10

  8.表面电荷:0

  9.复杂度:116

  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: 物性数据： 1. 熔点（ ℃ ）： 76-78

  2. 沸点（ºC,11 mmHg）： 167

生物活性

• 描述: N-Methylbenzamide 是一种有效的磷酸二酯酶 10A (PDE10A) 抑制剂。N-Methylbenzamide 具有抗癌活性。
• 相关类别:
  研究领域 >> 癌症
  信号通路 >> 代谢酶/蛋白酶 >> 磷酸二酯酶(PDE)
• 靶点:

  PDE10A

• 体内研究: N-甲基苯甲酰胺(化合物21；100-800 mg/kg；ip；17天)对供体雌性BDF小鼠(18-23 g)的肿瘤具有活性[2]。
• 参考文献:

  [1]. Kilburn JP, et al. N-Methylanilide and N-methylbenzamide derivatives as phosphodiesterase 10A (PDE10A) inhibitors. Bioorg Med Chem. 2013 Oct 1;21(19):6053-62.

  [2]. Gate, E. N., et al. Structural studies on bioactive compounds. 4. A structure-antitumor activity study on analogs of N-methylformamide. Journal of Medicinal Chemistry, 1986, 29(6), 1046–1052.

MSDS

Name: N-Methylbenzamide 99+% Material Safety Data Sheet Synonym: N-Methylbenzenecarboxamide CAS: 613-93-4 Section 1 - Chemical Product MSDS Name:N-Methylbenzamide 99+% Material Safety Data Sheet Synonym:N-Methylbenzenecarboxamide Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 613-93-4 N-Methylbenzamide 99+% 210-362-3 Hazard Symbols: None Listed. Risk Phrases: None Listed. Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW The toxicological properties of this material have not been fully investigated. Potential Health Effects Eye: May cause eye irritation. Skin: May cause skin irritation. Ingestion: May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated. May be harmful if swallowed. Inhalation: May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated. Chronic: No information found. 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. Wash clothing before reuse. Ingestion: Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water. 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: 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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Runoff from fire control or dilution water may cause pollution. Extinguishing Media: Use water spray, dry chemical, carbon dioxide, or chemical foam. Use agent most appropriate to extinguish fire. 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. Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions. Provide ventilation. Section 7 - HANDLING and STORAGE Handling: Wash thoroughly after handling. Use with adequate ventilation. Minimize dust generation and accumulation. Avoid breathing dust, vapor, mist, or gas. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation. Storage: Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. 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# 613-93-4: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166. Skin: Wear appropriate protective gloves to prevent skin exposure. Clothing: Wear appropriate protective clothing to prevent skin exposure. Respirators: A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use. Section 9 - PHYSICAL AND CHEMICAL PROPERTIES Physical State: Solid Color: white Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: 167 deg C @ 11.00mmHg Freezing/Melting Point: 76 - 78 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: C8H9NO Molecular Weight: 135.17 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Stable at room temperature in closed containers under normal storage and handling conditions. Conditions to Avoid: Incompatible materials, dust generation, excess heat, strong oxidants. Incompatibilities with Other Materials: Oxidizing agents. Hazardous Decomposition Products: Carbon monoxide, oxides of nitrogen, irritating and toxic fumes and gases, carbon dioxide. Hazardous Polymerization: Has not been reported Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 613-93-4: CV5570000 LD50/LC50: CAS# 613-93-4: Oral, mouse: LD50 = 840 mg/kg. Carcinogenicity: N-Methylbenzamide - 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# 613-93-4: 1 Canada CAS# 613-93-4 is listed on Canada's NDSL List. CAS# 613-93-4 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 613-93-4 is listed on the TSCA inventory. SECTION 16 - ADDITIONAL INFORMATION N/A

毒性和生态

生态学数据: 三、生态学数据： 1、其它有害作用：该物质对环境可能有危害，对水体应给予特别注意。 CHEMICAL IDENTIFICATION RTECS NUMBER : CV5570000 CHEMICAL NAME : Benzamide, N-methyl- CAS REGISTRY NUMBER : 613-93-4 BEILSTEIN REFERENCE NO. : 1209880 LAST UPDATED : 199709 DATA ITEMS CITED : 2 MOLECULAR FORMULA : C8-H9-N-O MOLECULAR WEIGHT : 135.18 WISWESSER LINE NOTATION : 1MVR 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 : 840 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : TXAPA9 Toxicology and Applied Pharmacology. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1959- Volume(issue)/page/year: 19,20,1971

安全

• 符号: GHS07
• 信号词: Warning
• 危害声明: H302
• 危害码 (欧洲): Xn
• 风险声明 (欧洲): R20/21/22
• 安全声明 (欧洲): S24/25
• 危险品运输编码: NONH for all modes of transport
• WGK德国: 1
• RTECS号: CV5570000