2-三氟甲基-4-氯嘧啶-5-羧酸乙酯 | 720-01-4

• 物质功能分类: 医药中间体 - 杂环化合物 - 嘧啶类化合物
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 中文名称: 2-三氟甲基-4-氯嘧啶-5-羧酸乙酯
• 中文别名: 4-氯-2-三氟甲基嘧啶-5-甲酸乙酯；2-三氟甲基-4-氯-5-嘧啶甲酸乙酯；2-三氟甲基-4-氯嘧啶-5-甲酸乙酯；4-氯-2-三氟甲基嘧啶-5-乙基羧酸盐
• 英文名称: ethyl 4-chloro-2-(trifluoromethyl)pyrimidine-5-carboxylate
• 英文别名: ethyl 2-trifluoromethyl-4-chloropyrimidine-5-carboxylate
• CAS: 720-01-4
• 化学式: C₈H₆ClF₃N₂O₂
• mdl: MFCD00173897
• 分子量: 254.596
• InChiKey: DSULCDCBENGHAX-UHFFFAOYSA-N

物化性质

• 熔点：
  36 °C
• 沸点：
  95 °C
• 密度：
  1.45g/ml

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  16
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.375
• 拓扑面积：
  52.1
• 氢给体数：
  0
• 氢受体数：
  7

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S26,S36/37/39,S37/39
• 危险类别码：
  R36/37/38
• 海关编码：
  2933599090
• 储存条件：
  -20℃，需密封保存。

SDS

Name:	Ethyl 4-chloro-2-(trifluoromethyl)pyrimidine-5-carboxylate 97% Material Safety Data Sheet
Synonym:
CAS:	720-01-4

Section 1 - Chemical Product MSDS Name:Ethyl 4-chloro-2-(trifluoromethyl)pyrimidine-5-carboxylate 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
720-01-4	Ethyl 4-chloro-2-(trifluoromethyl)pyri	97%	unlisted

Hazard Symbols: XI
Risk Phrases: 36/37/38

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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.

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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.

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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.

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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.

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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.

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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# 720-01-4: 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.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Solid
Color: colorless - pale yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 84 deg C @15mmHg
Freezing/Melting Point: Not available.
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: C8H6ClF3N2O2
Molecular Weight: 255

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Oxidizing agents, reducing agents, bases, amines.
Hazardous Decomposition Products:
Hydrogen chloride, chlorine, hydrogen cyanide, nitrogen oxides, carbon monoxide, carbon dioxide, fluorine, hydrogen fluoride gas.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 720-01-4 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Ethyl 4-chloro-2-(trifluoromethyl)pyrimidine-5-carboxylate - Not listed by ACGIH, IARC, or NTP.

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Section 12 - ECOLOGICAL INFORMATION

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Section 13 - DISPOSAL CONSIDERATIONS
Dispose of in a manner consistent with federal, state, and local regulations.

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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# 720-01-4: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 720-01-4 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 720-01-4 is not listed on the TSCA inventory.
It is for research and development use only.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  2-三氟甲基-4-氯嘧啶-5-羧酸乙酯 在 diisobutylaluminum hydride 作用下， 以 二氯甲烷 、 甲苯 为溶剂， 以23%的产率得到[4-chloro-2-(trifluoromethyl)pyrimidin-5-yl]methanol
  参考文献：
  名称：

  [EN] COMPOUNDS THAT MODULATES AMPA RECEPTOR FUNCTION
  [FR] COMPOSÉS PERMETTANT DE MODULER LA FONCTION DU RÉCEPTEUR AMPA

  摘要：

  该发明提供了以下式(I)的化合物：(I)其中A1、A2、R2、R4、B1、B2、X、X1、n、a和b的定义如规范中所定义，用于制备药物组合物，包括这些化合物和用作药物的化合物。这些化合物增强AMPA受体的功能，预计在治疗中枢神经系统疾病方面具有用途，例如在治疗抑郁症、情绪障碍和认知功能障碍等与精神病性疾病如精神分裂症相关的治疗中。

  公开号：

  WO2019166822A1
• 作为产物：
  描述：

  4-羟基-2-(三氟甲基)嘧啶-5-甲酸乙酯 在 三氯氧磷 作用下， 反应 3.0h， 以95%的产率得到2-三氟甲基-4-氯嘧啶-5-羧酸乙酯
  参考文献：
  名称：

  基于儿茶酰嘧啶的新型 PDE4 抑制剂治疗特应性皮炎的设计、合成和生物学评价

  摘要：

  磷酸二酯酶 （PDE） 4B 的选择性抑制有利地抑制炎性细胞因子的合成，随后通过调节细胞内 cAMP 水平来阻止特应性皮炎的发展。考虑到皮质类固醇的副作用，选择性 PDE4 抑制可能构成治疗特应性皮炎 （AD） 的有效替代疗法。在本研究中，合成了一系列以嘧啶为核心的新型儿茶酚基化合物，并筛选了 PDE4 抑制特性。已经研究了活性化合物相对于其他 PDE 的 PDE4 选择性。带有嘧啶核心的化合物 23 与儿茶酚、吡啶和三氟甲基官能团化，可有效抑制 PDE4B，IC50 值在纳摩尔范围内 （IC50 = 15 ± 0.4 nM）。化合物 23 对 PDE4B 的选择性是 PDE4D 的 7 倍。分子对接研究证实了它对 PDE4B 催化结构域的亲和力更强。体内分析证实，化合物 23 通过抑制 TNF-α 和 Ig-E 等炎症介质的合成，有效缓解了 DNCB 处理的 Balb/c 小鼠的特应性皮炎症状。综上所述，本研究提示化合物

  DOI：

  10.1016/j.ejmech.2017.12.069

文献信息

• [EN] P2X3, RECEPTOR ANTAGONISTS FOR TREATMENT OF PAIN<br/>[FR] ANTAGONISTES DU RÉCEPTEUR P2X3 POUR LE TRAITEMENT DE LA DOULEUR
  申请人：MERCK SHARP & DOHME

  公开号：WO2010111058A1

  公开（公告）日：2010-09-30

  The subject invention relates to novel P2X3 receptor antagonists that play a critical role in treating disease states associated with pain, in particular peripheral pain, inflammatory pain, or tissue injury pain that can be treated using a P2X3 receptor subunit modulator.

  该发明涉及新型P2X3受体拮抗剂，其在治疗与疼痛相关的疾病状态中发挥关键作用，特别是可以使用P2X3受体亚单位调节剂来治疗的外周疼痛、炎症性疼痛或组织损伤疼痛。
• [EN] COMBINATION PHARMACEUTICAL AGENTS AS RSV INHIBITORS<br/>[FR] AGENTS PHARMACEUTIQUES EN COMBINAISON EN TANT QU'INHIBITEURS DE RSV
  申请人：ENANTA PHARM INC

  公开号：WO2019067864A1

  公开（公告）日：2019-04-04

  The present invention relates to pharmaceutical agents administered to a subject either in combination or in series for the treatment of a Respiratory Syncytial Virus (RSV) infection, wherein treatment comprises administering a compound effective to inhibit the function of the RSV and an additional compound or combinations of compounds having anti-RSV activity.

  本发明涉及用于治疗呼吸道合胞病毒（RSV）感染的药物剂，该药物剂可以单独或连续给予受试者，治疗包括给予一种有效抑制RSV功能的化合物以及具有抗RSV活性的另一种化合物或化合物组合。
• [EN] MODULATORS OF HSD17B13 AND METHODS OF USE THEREOF<br/>[FR] MODULATEURS DE HSD17B13 ET LEURS PROCÉDÉS D'UTILISATION
  申请人：REGENERON PHARMA

  公开号：WO2021003295A1

  公开（公告）日：2021-01-07

  The disclosure relates to compounds and pharmaceutical compositions capable of modulating the hydroxysteroid 17-beta dehydrogenase (HSD17B) family member proteins including inhibiting the HSD17B member proteins, e.g. HSD17B13. The disclosure further relates to methods of treating liver diseases, disorders, or conditions with the compounds and pharmaceutical compositions disclosed herein, in which the HSD17B family member protein plays a role.

  本公开涉及能够调节羟基类固醇17-β脱氢酶（HSD17B）家族成员蛋白的化合物和药物组合物，包括抑制HSD17B家族成员蛋白，例如HSD17B13。本公开还涉及使用此处披露的化合物和药物组合物治疗肝脏疾病、障碍或状况的方法，其中HSD17B家族成员蛋白发挥作用。
• [EN] BENZODIAZEPINE DERIVATIVES AS RSV INHIBITORS<br/>[FR] DÉRIVÉS BENZODIAZÉPINE UTILISÉS COMME INHIBITEURS DU VIRUS RESPIRATOIRE SYNCYTIAL (RSV)
  申请人：ENANTA PHARM INC

  公开号：WO2017015449A1

  公开（公告）日：2017-01-26

  The present invention discloses compounds of Formula (I), or pharmaceutically acceptable salts, esters, or prodrugs thereof: which inhibit Respiratory Syncytial Virus (RSV). The present invention further relates to pharmaceutical compositions comprising the aforementioned compounds for administration to a subject suffering from RSV infection. The invention also relates to methods of treating an RSV infection in a subject by administering a pharmaceutical composition comprising the compounds of the present invention.

  本发明公开了化合物的结构式（I），或其药学上可接受的盐、酯或前药：这些化合物抑制呼吸道合胞病毒（RSV）。本发明还涉及包含上述化合物的药物组合物，用于治疗患有RSV感染的受试者。该发明还涉及通过给予包含本发明化合物的药物组合物来治疗受试者的RSV感染的方法。
• [EN] HETEROARYL COMPOUNDS FOR TREATMENT OF COMPLEMENT FACTOR D MEDIATED DISORDERS<br/>[FR] COMPOSÉS HÉTÉROARYLE POUR LE TRAITEMENT DE TROUBLES MÉDIÉS PAR LE FACTEUR D DU COMPLÉMENT
  申请人：ACHILLION PHARMACEUTICALS INC

  公开号：WO2021168320A1

  公开（公告）日：2021-08-26

  Compounds, methods of use, and processes for making inhibitors of complement factor D or a pharmaceutically acceptable salt or composition thereof are provided. The inhibitors described herein target factor D and inhibit or regulate the complement cascade. The inhibitors of factor D described herein reduce the excessive activation of complement.

  提供了抑制补体因子D或其药用盐或组合物的化合物、使用方法和制备方法。本文描述的抑制剂针对因子D并抑制或调节补体级联反应。本文描述的因子D抑制剂减少了过度激活的补体。