6153-44-2

• 常用中文名：乳清酸甲酯
• 常用英文名：Methyl orotate
• CAS号：6153-44-2
• 分子式：C₆H₆N₂O₄
• 分子量：170.123
• 相关类别： 化学试剂 有机试剂 酯类 甲酯类化合物
• 发布时间：2018-04-10 08:00:00
• 更新时间：2024-01-06 09:14:03

名称

• 中文名: 乳清酸甲酯
• 英文名: Methyl orotate
• 中文别名: 甲基乳清酸; 2,6-二氧代-1,2,3,6-四氢嘧啶-4-甲酸甲酯
• 英文别名: 4-Pyrimidinecarboxylic acid, 1,2,3,6-tetrahydro-2,6-dioxo-, methyl ester; Methyl 2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxylate; methyl 2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate; EINECS 228-171-9; methyl 2,4-dioxo-1H-pyrimidine-6-carboxylate; MFCD00010564

物化性质

• 密度: 1.4±0.1 g/cm3
• 沸点: 299.73°C (rough estimate)
• 熔点: 244ºC
• 分子式: C₆H₆N₂O₄
• 分子量: 170.123
• 精确质量: 170.032761
• PSA: 92.02000
• LogP: -1.16
• 外观性状: 黄色至淡棕色结晶粉末
• 折射率: 1.509
• 储存条件:

  密封储存，储存于阴凉、干燥的库房。

• 稳定性: 常温常压下稳定，避免与不相容材料接触。 与强氧化剂反应。
• 分子结构:

  1、摩尔折射率：35.95

  2、摩尔体积（m³/mol）：120.4

  3、等张比容（90.2K）：316.9

  4、表面张力（dyne/cm）：47.9

  5、极化率（10 -24cm ³）：14.25

• 计算化学:

  1.疏水参数计算参考值（XlogP）:-0.9

  2.氢键供体数量:2

  3.氢键受体数量:4

  4.可旋转化学键数量:2

  5.互变异构体数量:9

  6.拓扑分子极性表面积84.5

  7.重原子数量:12

  8.表面电荷:0

  9.复杂度:281

  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：黄色或浅棕色结晶性粉末

  2. 密度（g/mL,25℃）：未确定

  3. 相对蒸汽密度（g/mL,空气=1）：未确定

  4. 熔点（ºC）：244

  5. 沸点（ºC,常压）：未确定

  6. 沸点（ºC，39mmHg）：未确定

  7. 折射率(n20/D)：未确定

  8. 闪点（ºF）：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（mmHg,20ºC）：未确定

  12. 饱和蒸气压（kPa,25ºC）：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：未确定

MSDS

Name: Methyl orotate 99% Material Safety Data Sheet Synonym: Orotic acid methyl ester; Methyl 1,2,3,6-tetrahydro-2,6-dioxopyrimidine-4-carboxylat CAS: 6153-44-2 Section 1 - Chemical Product MSDS Name:Methyl orotate 99% Material Safety Data Sheet Synonym:Orotic acid methyl ester; Methyl 1,2,3,6-tetrahydro-2,6-dioxopyrimidine-4-carboxylat Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 6153-44-2 Methyl orotate 99 228-171-9 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. 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: 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. 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. 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. Extinguishing Media: Use water spray, dry chemical, carbon dioxide, or appropriate foam. Section 6 - ACCIDENTAL RELEASE MEASURES General Information: Use proper personal protective equipment as indicated in Section 8. Spills/Leaks: Sweep up, then place into a suitable container for disposal. Avoid generating dusty conditions. Provide ventilation. Section 7 - HANDLING and STORAGE Handling: Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. 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# 6153-44-2: 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: Powder Color: yellow Odor: None reported. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: 244 deg C Autoignition Temperature: Not applicable. Flash Point: Not applicable. Explosion Limits, lower: Not available. Explosion Limits, upper: Not available. Decomposition Temperature: > 244 deg C Solubility in water: Not available. Specific Gravity/Density: Not available. Molecular Formula: C6H6N2O4 Molecular Weight: 170.12 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Stable under normal temperatures and pressures. Conditions to Avoid: Incompatible materials, strong oxidants. Incompatibilities with Other Materials: Oxidizing agents. Hazardous Decomposition Products: Nitrogen oxides, carbon monoxide, irritating and toxic fumes and gases, carbon dioxide, nitrogen. Hazardous Polymerization: Will not occur. Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 6153-44-2 unlisted. LD50/LC50: Not available. Carcinogenicity: Methyl orotate - Not listed by ACGIH, IARC, or NTP. 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: Not available. Risk Phrases: Safety Phrases: S 24/25 Avoid contact with skin and eyes. WGK (Water Danger/Protection) CAS# 6153-44-2: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 6153-44-2 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 6153-44-2 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

生态学数据: 对环境有危害，对水体有污染，禁止进入水体。

安全

• 危害码 (欧洲): Xi
• 风险声明 (欧洲): R36/37/38
• 安全声明 (欧洲): S26-S37-S39
• 海关编码: 2933599090

合成路线

67-56-1 65-86-1 ~92% 6153-44-2

文献：Hudson, Robert H. E.; Wojciechowski, Filip Canadian Journal of Chemistry, 2005 , vol. 83, # 10 p. 1731 - 1740

80140-18-7 ~84% 6153-44-2

文献：DeFrees, Shawn A.; Reddy, Kalakota S.; Cassady, John M. Synthetic Communications, 1988 , vol. 18, # 2 p. 213 - 220

65-86-1 ~% 6153-44-2

文献：Heterocycles, , vol. 67, # 1 p. 135 - 160

67-56-1 ~% 6153-44-2

文献：American Chemical Journal, , vol. 38, p. 362

6314-14-3 ~% 6153-44-2

文献：Bulletin des Societes Chimiques Belges, , vol. 62, p. 611,617

74-88-4 ~% 6153-44-2

文献：Biochimica et Biophysica Acta, , vol. 23, p. 295,303

67-56-1 3346-64-3 ~% 6153-44-2

文献：Heterocycles, , vol. 67, # 1 p. 135 - 160

海关

海关编码	2933599090
中文概述	2933599090. 其他结构上有嘧啶环的化合物(包括其他结构上有哌嗪环的化合物. 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	2933599090. other compounds containing a pyrimidine ring (whether or not hydrogenated) or piperazine ring in the structure. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%