4-氯噻吩-2-甲酸 | 59614-95-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 噻吩类
• 中文名称: 4-氯噻吩-2-甲酸
• 中文别名: 4-氯-2-噻吩羧酸
• 英文名称: 4-chlorothiophene-2-carboxylic acid
• 英文别名: 4-Chloro-2-thiophenecarboxylic Acid
• CAS: 59614-95-8
• 化学式: C₅H₃ClO₂S
• mdl: MFCD00082876
• 分子量: 162.597
• InChiKey: JWQMRBBWZUKWFJ-UHFFFAOYSA-N

物化性质

• 熔点：
  131-132 °C(Solv: methanol (67-56-1))
• 沸点：
  298.0±20.0 °C(Predicted)
• 密度：
  1.572±0.06 g/cm3(Predicted)
• 溶解度：
  可溶于DMSO（少许）、甲醇（少许）

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  9
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  65.5
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4-Chlorothiophene-2-carboxylic acid
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

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Section 3. Composition/information on ingredients.
Ingredient name: 4-Chlorothiophene-2-carboxylic acid
CAS number: 59614-95-8

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Section 4. First aid measures
Skin contact: Immediately wash skin with copious amounts of water for at least 15 minutes while removing
contaminated clothing and shoes. If irritation persists, seek medical attention.
Eye contact: Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical
attention.
Inhalation: Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.
Ingestion: Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.

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Section 5. Fire fighting measures
In the event of a fire involving this material, alone or in combination with other materials, use dry
powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
should be worn.

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Section 6. Accidental release measures
Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
standards.
Respiratory precaution: Wear approved mask/respirator
Hand precaution: Wear suitable gloves/gauntlets
Skin protection: Wear suitable protective clothing
Eye protection: Wear suitable eye protection
Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
for disposal. See section 12.
Environmental precautions: Do not allow material to enter drains or water courses.

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Section 7. Handling and storage
Handling: This product should be handled only by, or under the close supervision of, those properly qualified
in the handling and use of potentially hazardous chemicals, who should take into account the fire,
health and chemical hazard data given on this sheet.
Store in closed vessels, refrigerated.
Storage:

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Section 8. Exposure Controls / Personal protection
Engineering Controls: Use only in a chemical fume hood.
Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.

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Section 9. Physical and chemical properties
Appearance: Not specified
Boiling point: No data
No data
Melting point:
Flash point: No data
Density: No data
Molecular formula: C5H3ClO2S
Molecular weight: 162.6

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Section 10. Stability and reactivity
Conditions to avoid: Heat, flames and sparks.
Materials to avoid: Oxidizing agents.
Possible hazardous combustion products: Carbon monoxide, hydrogen chloride, sulfur oxides.

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Section 11. Toxicological information
No data.

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Section 12. Ecological information
No data.

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Section 13. Disposal consideration
Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
disposal authority, in accordance with national and regional regulations.

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Section 14. Transportation information
Non-harzardous for air and ground transportation.

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Section 15. Regulatory information
No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
Title III, Section 313.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  4-氯噻吩-2-甲酸 在 N-溴代丁二酰亚胺(NBS) 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 12.0h， 以81%的产率得到5-溴-4-氯噻吩-2-羧酸
  参考文献：
  名称：

  WO2020023657A5

  摘要：

  公开号：

  WO2020023657A5
• 作为产物：
  描述：

  5-氯噻吩-2-甲酸甲酯 在 甲醇 、 硫酸 作用下， 反应 18.0h， 以100%的产率得到4-氯噻吩-2-甲酸
  参考文献：
  名称：

  COMPOSITIONS AND METHODS OF TARGETING MUTANT K-RAS

  摘要：

  提供了抑制K-Ras的化合物和组合物，特别是突变型K-Ras。某些化合物优先甚至选择性地抑制特定形式的突变型K-Ras，特别是G12D突变形式。

  公开号：

  US20180201610A1

文献信息

• [EN] NOVEL HETEROCYCLIC ACRYLAMIDES AND THEIR USE AS PHARMACEUTICALS<br/>[FR] NOUVEAUX ACRYLAMIDES HÉTÉROCYCLIQUES ET LEUR UTILISATION EN TANT QUE PRODUITS PHARMACEUTIQUES
  申请人：FAB PHARMA SAS

  公开号：WO2011061214A1

  公开（公告）日：2011-05-26

  The invention relates to novel heterocyclic acrylamide compounds (I), to the preparation of the compounds and intermediates used therein, to the use of the compounds as antibacterial medicaments and pharmaceutical compositions containing the compounds.

  这项发明涉及新颖的杂环丙烯酰胺化合物（I），涉及该化合物及其中间体的制备，涉及将该化合物用作抗菌药物以及含有该化合物的药物组合物的用途。
• [EN] 1- (2H-PYRAZOL -3-YL) -3YL) {4-`1- (BENZOYL) -PIPERIDIN-4-YLMETHYL!-PHENYL}-UREA DERIVATIVES AND RELATED COMPOUNDS AS INHBITORS OF P38 KINASE AND/OR TNF INHIBITORS FOR THE TREATMENT OF IMFLAMMATIONS<br/>[FR] DERIVES DE 1-(2H-PYRAZOL-3-YL)-3-{4-`1-(BENZOYL)-PIPERIDIN-4-YLMETHYL!-PHENYL}-UREE ET COMPOSES ASSOCIES UTILISES COMME INHIBITEURS DE LA KINASE P38 ET/OU COMME INHIBITEURS DU FACTEUR DE NECROSE TUMORALE (TNF) DANS LE TRAITEMENT DES INFLAMMATIONS
  申请人：AVENTIS PHARMA INC

  公开号：WO2004100946A1

  公开（公告）日：2004-11-25

  The present invention provides compounds of Formula (I) Wherein ( ) is an optional ethylene bridge; R1 is alkyl, cycloalkyl, aryl or aryl substituted with one or more substituents selected from alkyl, alkoxy and amino, or R1 is pyridyl or pyridyl substituted with one or more substituents selected from alkyl, alkoxy and amino; R2 is optionally substituted alkyl, alkoxyalkyl, optionally substituted cycloalkylalkyl, arylalkyl, or R2 is arylalkyl substituted with one or more substituents selected from alkyl, alkoxy; X is -C(O)-, -C(O)-CH2-, -S(O)2-, or NH-C(O)- ; and A is optionally substituted alkyl or other substituents as defined in claim 1. Pharmaceutical compositions comprising such compounds, their preparation, and their pharmaceutical use in the treatment of disease states capable of being modulated by the inhibition of p38 kinase and/or tumor necrosis factor (TNF), such as asthma or joint inflammation.

  本发明提供了Formula (I)的化合物，其中( )是可选的乙烯桥；R1是烷基、环烷基、芳基或芳基，其上取代基可为烷基、烷氧基和氨基中的一种或多种，或者R1是吡啶基或吡啶基，其上取代基可为烷基、烷氧基和氨基中的一种或多种；R2是可选取代的烷基、烷氧基烷基、可选取代的环烷基烷基、芳基烷基，或者R2是芳基烷基，其上取代基可为烷基、烷氧基中的一种或多种；X是-C(O)-、-C(O)-CH2-、-S(O)2-或NH-C(O)-；A是可选取代的烷基或其他在权利要求1中定义的取代基。包括这些化合物的药物组合物、其制备以及在治疗能够通过抑制p38激酶和/或肿瘤坏死因子(TNF)调节的疾病状态中的药用，如哮喘或关节炎。
• 5-(2-Furoyl)-, 5-(2-thenoyl)-, 5-(3-furoyl)- and
  申请人：Syntex (U.S.A.) Inc.

  公开号：US04087539A1

  公开（公告）日：1978-05-02

  Novel 5-substituted-1,2-dihydro-3H-pyrrolo[1,2-a]pyrrole-1-carboxylic acid compounds represented by the formulas ##STR1## and the pharmaceutically acceptable, non-toxic esters and salts thereof, wherein X is oxygen or sulphur, R is hydrogen or a lower alkyl group having from 1 to 4 carbon atoms and R.sup.1 is hydrogen, methyl, chloro or bromo, the R.sup.1 substitution being at the 3, 4 or 5 positions of the furan or thiophene ring in the compounds of Formula (A), and process for the production thereof; 5-(2-thenoyl)-1,2-dihydro-3H-pyrrolo-[1,2-a]pyrrole-1-carboxylic acid and 5-(3-furoyl)-1,2-dihydro-3H-pyrrolo[1,2-a]pyrrole-1-carboxylic acid are representative of the class. These compounds, as the racemic mixture or the (1)-isomer, are useful as anti-inflammatory, analgesic and antipyretic agents and as smooth muscle relaxants.

  新型5-取代-1,2-二氢-3H-吡咯并[1,2-a]吡咯-1-羧酸化合物的化学式如下所示：##STR1##以及其药学上可接受的、无毒的酯和盐，其中X为氧或硫，R为氢或具有1至4个碳原子的较低烷基基团，R.sup.1为氢、甲基、氯或溴，R.sup.1取代位于化合物的式(A)中呋喃或噻吩环的3、4或5位，并提供其生产方法；5-(2-硫代苯甲酰基)-1,2-二氢-3H-吡咯-[1,2-a]吡咯-1-羧酸和5-(3-呋喃甲酰基)-1,2-二氢-3H-吡咯[1,2-a]吡咯-1-羧酸代表该类化合物。这些化合物，作为消旋混合物或(1)-异构体，可用作抗炎、镇痛和退热剂以及平滑肌松弛剂。
• SUBSTITUTED BIARYLS, PROCESS FOR THEIR MANUFACTURE AND USE THEREOF AS MEDICAMENTS
  申请人：Dahmann Georg

  公开号：US20080051578A1

  公开（公告）日：2008-02-28

  The present invention relates to compounds of general formula (I) wherein A, B, L, R 1 , R 2 , R 3a and R 3b are defined as in the specification, the tautomers, the enantiomers, the diastereomers, the mixtures thereof and the salts thereof, particularly the physiologically acceptable salts thereof with inorganic or organic acids or bases, which have valuable properties.

  本发明涉及一般式(I)的化合物，其中A、B、L、R1、R2、R3a和R3b如规范中定义，其互变异构体、对映体、非对映体、其混合物及其盐，特别是其与无机或有机酸或碱形成的生理上可接受的盐，具有有价值的性质。
• 3-Substituted-5,6,7,8-tetrahydropyrrolo[1,2-a]-pyridine-and
  申请人：Syntex (U.S.A.) Inc.

  公开号：US04410534A1

  公开（公告）日：1983-10-18

  Novel 3-substituted-5,6,7,8-tetrahydropyrrolo[1,2-a]pyridine-8-carboxylic acid and 3-substituted-6,7,8,9-tetrahydro[1,2-a]azepine-9-carboxylic acid compounds represented by the formula ##STR1## and the pharmaceutically acceptable, non-toxic esters and salts thereof, wherein R is hydrogen or a lower alkyl group containing from 1 to 4 carbon atoms, n is the integer selected from the integers 1 or 2 and Ar is a 6- or 5-member ring. These compounds are useful as anti-inflammatory, analgesic and antipyretic agents, platelet aggregation inhibitors, and as smooth muscle relaxants.

  新型3-取代-5,6,7,8-四氢吡咯并[1,2-a]吡啶-8-羧酸和3-取代-6,7,8,9-四氢[1,2-a]环庚烯-9-羧酸化合物由以下式所代表##STR1##及其药用可接受的、无毒的酯和盐，其中R为氢或含有1至4个碳原子的较低烷基基团，n为选自整数1或2的整数，Ar为6-或5-成员环。这些化合物可用作抗炎、镇痛和退热剂、血小板聚集抑制剂以及平滑肌松弛剂。