20481-15-6

• 常用中文名：1,3-二甲基-4-氯-1H-吡唑[3,4-B]并吡啶-5-甲酸乙酯
• 常用英文名：ETHYL 4-CHLORO-1,3-DIMETHYL-1H-PYRAZOLO[3,4-B]PYRIDINE-5-CARBOXYLATE
• CAS号：20481-15-6
• 分子式：C₁₁H₁₂ClN₃O₂
• 分子量：253.68500
• 发布时间：2018-12-20 13:31:46
• 更新时间：2024-01-02 12:13:21

名称

• 中文名: 1,3-二甲基-4-氯-1H-吡唑[3,4-B]并吡啶-5-甲酸乙酯
• 英文名: ethyl 4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
• 英文别名: Ethyl 4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine 5-carboxylate; Ethyl 4-chloro-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate; ethyl 4-chloro-5,7-dimethylpyrazolo[3,4-b]pyridine-3-carboxylate; 4-Chloro-1,3-Dimethyl-1H-Pyrazolo[3,4-B]Pyridine-5-Carboxylic Acid Ethyl Ester; 5-carbethoxy-4-chloro-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine; MFCD00067954

物化性质

• 密度: 1.38g/cm3
• 沸点: 356ºC at 760 mmHg
• 熔点: 89-90ºC
• 分子式: C₁₁H₁₂ClN₃O₂
• 分子量: 253.68500
• 精确质量: 253.06200
• PSA: 57.01000
• LogP: 2.10680
• 蒸汽压: 3E-05mmHg at 25°C
• 折射率: 1.62
• 分子结构:

  1、 摩尔折射率：64.48

  2、 摩尔体积（cm³/mol）：183.3

  3、 等张比容（90.2K）：474.2

  4、 表面张力（dyne/cm）：44.7

  5、 极化率（10-24cm3）：25.56

• 计算化学:

  1.疏水参数计算参考值（XlogP）:2.1

  2.氢键供体数量:0

  3.氢键受体数量:4

  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57

  7.重原子数量:17

  8.表面电荷:0

  9.复杂度:302

  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. 熔点（ºC）：89～90

MSDS

Name: Ethyl 4-chloro-1 3-dimethyl-1H-pyrazolo[3 4-b]pyridine-5-carboxylate Material Safety Data Sheet Synonym: CAS: 20481-15-6 Section 1 - Chemical Product MSDS Name:Ethyl 4-chloro-1 3-dimethyl-1H-pyrazolo[3 4-b]pyridine-5-carboxylate Material Safety Data Sheet Synonym: Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 20481-15-6 Ethyl 4-chloro-1,3-dimethyl-1H-pyrazol 97% unlisted Hazard Symbols: XI Risk Phrases: 36/37/38 Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW 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: May cause irritation of the digestive tract. May be harmful if swallowed. 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. 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# 20481-15-6: 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: Solid Color: light brown Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: 89 - 90 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: C11H12ClN3O2 Molecular Weight: 254 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Not available. Conditions to Avoid: Incompatible materials. Incompatibilities with Other Materials: Strong oxidizing agents, reducing agents. Hazardous Decomposition Products: Hydrogen chloride, chlorine, nitrogen oxides, carbon monoxide, carbon dioxide. Hazardous Polymerization: Has not been reported Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 20481-15-6 unlisted. LD50/LC50: Not available. Carcinogenicity: Ethyl 4-chloro-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate - 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 No information available. IMO No information available. RID/ADR No information available. Section 15 - REGULATORY INFORMATION European/International Regulations European Labeling in Accordance with EC Directives Hazard Symbols: XI Risk Phrases: 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# 20481-15-6: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 20481-15-6 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 20481-15-6 is not listed on the TSCA inventory. It is for research and development use only. SECTION 16 - ADDITIONAL INFORMATION N/A

安全

• 危害码 (欧洲): Xi: Irritant;
• 风险声明 (欧洲): R36/37/38
• 安全声明 (欧洲): S26-S37/39
• 海关编码: 2933990090

合成路线

20481-33-8 ~86% 20481-15-6

文献：Canadian Journal of Chemistry, , vol. 66, # 3 p. 420-428

3524-32-1 ~% 20481-15-6

文献：Bioorganic and Medicinal Chemistry, , vol. 12, # 15 p. 4089 - 4100

87-13-8 ~% 20481-15-6

文献：Bioorganic and Medicinal Chemistry, , vol. 12, # 15 p. 4089 - 4100

19736-06-2 ~% 20481-15-6

文献：Bioorganic and Medicinal Chemistry Letters, , vol. 13, # 8 p. 1487 - 1490

3524-32-1 87-13-8 ~% 20481-15-6

文献：Bioorganic and Medicinal Chemistry Letters, , vol. 20, # 7 p. 2340 - 2343

上下游产品

上游产品  3
20481-33-8 3524-32-1 87-13-8
下游产品  3
175201-95-3 175201-94-2 81153-35-7

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%