55749-30-9

• 常用中文名：2-(羧基甲基硫代)-4,6-二甲基嘧啶 一水合物
• 常用英文名：2-(Carboxymethylthio)-4,6-dimethylpyrimidine monohydrate
• CAS号：55749-30-9
• 分子式：C₈H₁₂N₂O₃S
• 分子量：216.25700
• 发布时间：2018-12-18 15:53:07
• 更新时间：2024-01-13 11:45:33

名称

• 中文名: 2-(羧基甲基硫代)-4,6-二甲基嘧啶一水合物
• 英文名: 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetic acid
• 中文别名: 2-(羧基甲基硫代)-4,6-二甲基嘧啶 一水合物; (4,6-二甲基-嘧啶-2-基巯基)乙酸
• 英文别名: (4,6-Dimethyl-pyrimidin-2-ylmercapto)-essigsaeure; 4,6-Dimethylpyrimidin-2-ylmercaptoacetic acid; EINECS 259-790-2; 4,6-dimethyl-2-(carboxymethylthio)pyrimidine; 2-(4,6-dimethylpyrimidin-2-ylthio)acetic acid; (4,6-Dimethylpyrimidin-2-ylsulfanyl)acetic acid; (4,6-Dimethyl-2-pyrimidinylthio)acetic Acid; 2-(3-FLUOROPHENYL)-QUINOLINE-4-CARBOXYLIC ACID; 2-[(4,6-dimethylpyrimidinyl)-2-thio]acetic acid; [(4,6-dimethylpyrimidin-2-yl)thio]acetic acid; 2-Pyrimidinethioacetic acid,4,6-dimethyl; MFCD00150584

物化性质

• 密度: 1.32g/cm3
• 沸点: 378.5ºC at 760mmHg
• 熔点: 128-131 °C
• 分子式: C₈H₁₂N₂O₃S
• 分子量: 216.25700
• 闪点: 182.7ºC
• 精确质量: 216.05700
• PSA: 97.61000
• LogP: 1.20580
• 储存条件:

  密闭于阴凉干燥环境中

• 稳定性:

  遵照规定使用和储存则不会分解。

• 分子结构:

  1、 摩尔折射率：50.51

  2、 摩尔体积（m³/mol）：149.4

  3、 等张比容（90.2K）：425.9

  4、 表面张力（dyne/cm）：65.9

  5、 极化率（10^-24cm³）：20.02

• 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:5

  4.可旋转化学键数量:3

  5.互变异构体数量:无

  6.拓扑分子极性表面积88.4

  7.重原子数量:13

  8.表面电荷:0

  9.复杂度:179

  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：无可用

  2. 密度（g/mL,25/4℃）：无可用

  3. 相对蒸汽密度（g/mL,空气=1）：无可用

  4. 熔点（ºC）：128-131

  5. 沸点（ºC,常压）：无可用

  6. 沸点（ºC,5.2kPa）：无可用

  7. 折射率：无可用

  8. 闪点（ºC）：无可用

  9. 比旋光度（º）：无可用

  10. 自燃点或引燃温度（ºC）：无可用

  11. 蒸气压（kPa,25ºC）：无可用

  12. 饱和蒸气压（kPa,60ºC）：无可用

  13. 燃烧热（KJ/mol）：无可用

  14. 临界温度（ºC）：无可用

  15. 临界压力（KPa）：无可用

  16. 油水（辛醇/水）分配系数的对数值：无可用

  17. 爆炸上限（%,V/V）：无可用

  18. 爆炸下限（%,V/V）：无可用

  19. 溶解性：无可用

MSDS

Name: 2-(Carboxymethylthio)-4 6-dimethylpyrimidine monohydrate 99% Material Safety Data Sheet Synonym: [(4,6-Dimethylpyrimidine-2-yl)thio]acetic acid; 2-Pyrimidinethioacetic acid, 4,6-dimethyl-; 4,6-Dimethylpyrimidin-2-ylmercaptoacetic acid; Acetic acid, (4,6-dimethylpyrimidin-2-ylthio) CAS: 55749-30-9 Section 1 - Chemical Product MSDS Name:2-(Carboxymethylthio)-4 6-dimethylpyrimidine monohydrate 99% Material Safety Data Sheet Synonym:[(4,6-Dimethylpyrimidine-2-yl)thio]acetic acid; 2-Pyrimidinethioacetic acid, 4,6-dimethyl-; 4,6-Dimethylpyrimidin-2-ylmercaptoacetic acid; Acetic acid, (4,6-dimethylpyrimidin-2-ylthio) Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 55749-30-9 2-(Carboxymethylthio)-4,6-dimethylpyri 99 259-790-2 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 agent most appropriate to extinguish fire. 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. Provide ventilation. Section 7 - HANDLING and STORAGE Handling: Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. 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# 55749-30-9: 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: off-white Odor: None reported. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: Not available. Autoignition Temperature: Not applicable. Flash Point: Not applicable. Explosion Limits, lower: Not available. Explosion Limits, upper: Not available. Decomposition Temperature: Not available. Solubility in water: Not available. Specific Gravity/Density: Not available. Molecular Formula: C8H10N2O2S.H2O Molecular Weight: 216.27 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: Irritating and toxic fumes and gases. Hazardous Polymerization: Has not been reported. Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 55749-30-9: AH1850000 LD50/LC50: Not available. Carcinogenicity: 2-(Carboxymethylthio)-4,6-dimethylpyrimidine monohydrate - 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: Not available. Risk Phrases: Safety Phrases: S 24/25 Avoid contact with skin and eyes. S 28A After contact with skin, wash immediately with plenty of water. S 37 Wear suitable gloves. S 45 In case of accident or if you feel unwell, seek medical advice immediately (show the label where possible). WGK (Water Danger/Protection) CAS# 55749-30-9: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 55749-30-9 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 55749-30-9 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 。 试验方法：静脉 摄入剂量： 180毫克/千克 测试对象：啮齿动物-鼠 毒性类型：急性 毒性作用： 详细的毒副作用没有报告以外的其他致死剂量值 2 。 试验方法：肌肉注射 摄入剂量： “ 500毫克/千克 测试对象：啮齿动物-鼠 毒性类型：急性 毒性作用： 详细的毒副作用没有报告以外的其他致死剂量值 生态学数据: 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 : AH1850000 CHEMICAL NAME : Acetic acid, (4,6-dimethylpyrimidin-2-ylthio)- CAS REGISTRY NUMBER : 55749-30-9 BEILSTEIN REFERENCE NO. : 0161800 LAST UPDATED : 199612 DATA ITEMS CITED : 2 MOLECULAR FORMULA : C8-H10-N2-O2-S MOLECULAR WEIGHT : 198.26 WISWESSER LINE NOTATION : T6N CNJ BS1VQ D1 F1 HEALTH HAZARD DATA ACUTE TOXICITY DATA TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Intravenous SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 180 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : CSLNX* U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. (Aberdeen Proving Ground, MD 21010) Volume(issue)/page/year: NX#04543 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Intramuscular SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : >500 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : FAVUAI Fiziologicheski Aktivnye Veshchestva. Physiologically Active Substances. (Izdatel'stvo Naukova Dumka, Kiev, USSR) No.1- 1966- Volume(issue)/page/year: 18,75,1986

安全

• 危害码 (欧洲): Xi: Irritant;
• 安全声明 (欧洲): S24/25
• 海关编码: 2933599090

合成路线

64-69-7 62501-45-5 ~81% 55749-30-9

文献：Zav'yalov; Dorofeeva; Rumyantseva; Kulikova; Ezhova; Kravchenko; Zavozin Pharmaceutical Chemistry Journal, 1998 , vol. 32, # 3 p. 154 - 156

79-11-8 22325-27-5 ~% 55749-30-9

文献：Phosphorus, Sulfur and Silicon and the Related Elements, , vol. 182, # 6 p. 1393 - 1401

上下游产品

上游产品  4
64-69-7 62501-45-5 79-11-8 22325-27-5
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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%