2-羧基噻吩-4-硼酸 | 913835-91-3

• 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: 2-羧基噻吩-4-硼酸
• 英文名称: 4-boronothiophene-2-carboxylic acid
• CAS: 913835-91-3
• 化学式: C₅H₅BO₄S
• mdl: MFCD08689521
• 分子量: 171.969
• InChiKey: LISDLMYCEQUKLA-UHFFFAOYSA-N

物化性质

• 熔点：
  170-172

计算性质

• 辛醇/水分配系数(LogP)：
  0.98
• 重原子数：
  11
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  106
• 氢给体数：
  3
• 氢受体数：
  5

安全信息

• 危险品标志：
  Xi
• 海关编码：
  2934999090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
2-Carboxythiophene-4-boronic acid
Product Name:
Synonyms: 2-Carboxy-4-thiopheneboronic acid; 4-Boronothiophene-2-carboxylic acid

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H315: Causes skin irritation
H319: Causes serious eye irritation
H335: May cause respiratory irritation
P261: Avoid breathing dust/fume/gas/mist/vapours/spray
Wear protective gloves/protective clothing/eye protection/face protection
P280:
P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
and easy to do – continue rinsing
P304+P340: IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for breathing
P405: Store locked up

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Section 3. Composition/information on ingredients.
2-Carboxythiophene-4-boronic acid
Ingredient name:
CAS number: 913835-91-3

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Section 4. First aid measures
Immediately wash skin with copious amounts of water for at least 15 minutes while removing
Skin contact:
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.
Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.
Ingestion:

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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.
Storage: Store in closed vessels, refrigerated.

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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
Not specified
Appearance:
Boiling point: No data
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C5H5BO4S
Molecular weight: 172.0

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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, 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：

  2-羧基噻吩-4-硼酸 、 对氟苄胺 在 O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate 、 三乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 以85%的产率得到(5-{[(4-fluorophenyl)methyl]carbamoyl}thiophen-3-yl)boronic acid
  参考文献：
  名称：

  [EN] SUBSTITUTED 4-([1,2,4]TRIAZOLO[1,5-a]PYRIDIN-6-YL)THIOPHENE-2-CARBOXAMIDE DERIVATIVES AND USE THEREOF
  [FR] DÉRIVÉS DE 4-([1,2,4]TRIAZOLO[1,5-A]PYRIDIN-6-YL)THIOPHÈNE-2-CARBOXAMIDE SUBSTITUÉS ET LEUR UTILISATION

  摘要：

  本文提供了4-([1,2,4]三唑并[1,5-a]吡啶-6-基)噻吩-2-羧酰胺和4-([1,2,4]三唑并[1,5-a]吡啶-7-基)噻吩-2-羧酰胺衍生物。这些化合物可用于治疗和/或预防神经退行性疾病或障碍，如眼科神经退行性疾病。本公开还涉及含有这些化合物的组合物以及使用和制备这些化合物的方法。

  公开号：

  WO2022081522A1

文献信息

• [EN] FUSED FURANS FOR THE TREATMENT OF HEPATITIS C<br/>[FR] FURANES FUSIONNÉS POUR LE TRAITEMENT DE L'HÉPATITE C
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2014159559A1

  公开（公告）日：2014-10-02

  The disclosure provides compounds of formula I or II, including their salts, as well as compositions and methods of using the compounds. The compounds have activity against hepatitis C virus (HCV) and may be useful in treating those infected with HCV. [

  本公开提供了公式I或II的化合物，包括它们的盐，以及使用这些化合物的组合物和方法。这些化合物对丙型肝炎病毒（HCV）具有活性，可能对治疗HCV感染者有益。
• [EN] NATRIURETIC PEPTIDE RECEPTOR A AGONISTS USEFUL FOR THE TREATMENT OF CARDIOMETABOLIC DISEASES, KIDNEY DISEASE AND DIABETES<br/>[FR] AGONISTES DU RÉCEPTEUR A DU PEPTIDE NATRIURÉTIQUE UTILES POUR LE TRAITEMENT DE MALADIES CARDIOMÉTABOLIQUES, D'UNE MALADIE RÉNALE ET DU DIABÈTE
  申请人：MERCK SHARP & DOHME

  公开号：WO2020236688A1

  公开（公告）日：2020-11-26

  The present invention relates to Compounds of Formula I: I and pharmaceutically acceptable salts or prodrug thereof. The present invention also relates to compositions comprising at least one compound of Formula I, and methods of using the compounds of Formula I for treatment of cardiometabolic diseases including high blood pressure, heart failure, kidney disease, and diabetes in a subject.

  本发明涉及公式I的化合物：I及其药用可接受的盐或前药。本发明还涉及包含至少一种公式I化合物的组合物，以及使用公式I化合物治疗心脏代谢疾病，包括高血压、心力衰竭、肾脏疾病和糖尿病的方法。
• C-3 benzoic acid derivatives of C-3 deoxybetulinic acid and deoxybetulin as HIV-1 maturation inhibitors
  作者：Zheng Liu、Jacob J. Swidorski、Beata Nowicka-Sans、Brian Terry、Tricia Protack、Zeyu Lin、Himadri Samanta、Sharon Zhang、Zhufang Li、Dawn D. Parker、Sandhya Rahematpura、Susan Jenkins、Brett R. Beno、Mark Krystal、Nicholas A. Meanwell、Ira B. Dicker、Alicia Regueiro-Ren

  DOI：10.1016/j.bmc.2016.03.001

  日期：2016.4

  A series of C-3 phenyl- and heterocycle-substituted derivatives of C-3 deoxybetulinic acid and C-3 deoxybetulin was designed and synthesized as HIV-1 maturation inhibitors (MIs) and evaluated for their antiviral activity and cytotoxicity in cell culture. A 4-subsituted benzoic acid moiety was identified as an advantageous replacement for the 3′3′-dimethylsuccinate moiety present in previously disclosed

  设计并合成了一系列C-3脱氧贝丁酸和C-3脱氧贝丁酸的C-3苯基和杂环取代衍生物，作为HIV-1成熟抑制剂（MIs），并评估了它们在细胞培养中的抗病毒活性和细胞毒性。鉴定出4-取代的苯甲酸部分是先前公开的MI中存在的3'3'-二甲基琥珀酸酯部分的有利替代物，其阐明了药效团的拓扑学的新方面。与原型HIV-1 MI bevirimat（1，BVM）相比，新的类似物对野生型（wt）病毒具有出色的体外抗病毒活性，并且血清转移降低，这是临床研究中第一个评估的MI。化合物9a对wt病毒表现出与1类似的细胞培养能力（ 对于9a， WT EC 50 = 16 nM，而对于1a，则为10 nM ）。但是，9a的效力受人血清的影响较小，而该化合物在大鼠中的药代动力学特征与1相似。因此，9a（脱氧贝丁酸的4-苯甲酸衍生物）代表了探索第二代MI设计的新起点。
• [EN] INDAZOLE CARBOXAMIDES AS KINASE INHIBITORS<br/>[FR] INDAZOLE CARBOXAMIDES EN TANT QU'INHIBITEURS DE KINASE
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2021067654A1

  公开（公告）日：2021-04-08

  Compounds having formula (I), and enantiomers, and diastereomers, stereoisomers, pharmaceutically-acceptable salts thereof, are useful as kinase modulators, including RIPK1 modulation. All the variables are as defined herein.

  具有公式（I）的化合物及其对映体、非对映体异构体、立体异构体和药学上可接受的盐，可用作激酶调节剂，包括RIPK1调节剂。所有变量均如本文所定义。
• PHOSPHOINOSITIDE 3-KINASE INHIBITOR COMPOUNDS AND METHODS OF USE
  申请人：Castanedo Georgette

  公开号：US20080269210A1

  公开（公告）日：2008-10-30

  Compounds of Formulas Ia-d where X is S or O, mor is a morpholine group, and R 3 is a monocyclic heteroaryl group, and including stereoisomers, geometric isomers, tautomers, solvates, metabolites and pharmaceutically acceptable salts thereof, are useful for modulating the activity of lipid kinases including PI3K, and for treating disorders such as cancer mediated by lipid kinases. Methods of using compounds of Formula Ia-d for in vitro, in situ, and in vivo diagnosis, prevention or treatment of such disorders in mammalian cells, or associated pathological conditions, are disclosed.

  化合物Ia-d的化学式中，X为S或O，mor为吗啡啶基团，R3为单环杂芳基团，包括立体异构体、几何异构体、互变异构体、溶剂化物、代谢产物和其药学上可接受的盐，对于调节脂质激酶（包括PI3K）的活性以及治疗由脂质激酶介导的癌症等疾病具有用处。本文揭示了使用化合物Ia-d进行哺乳动物细胞中的体外、体内和原位诊断、预防或治疗此类疾病或相关病理条件的方法。