吲唑-3-羧酸乙脂 | 4498-68-4

• 物质功能分类: 有机原料 - 杂环化合物
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并吡唑类
• 中文名称: 吲唑-3-羧酸乙脂
• 中文别名: 3-吲唑羧酸乙酯；吲唑-3-羧酸乙酯；1H-吲唑-3-羧酸乙酯；1H-吲唑-3-甲酸乙酯
• 英文名称: ethyl 1H-indazole-3-carboxylate
• 英文别名: ethyl indazole-3-carboxylate；1H-indazole-3-carboxylic acid ethyl ester
• CAS: 4498-68-4
• 化学式: C₁₀H₁₀N₂O₂
• mdl: MFCD01138134
• 分子量: 190.202
• InChiKey: YLKPTYMNELPKOL-UHFFFAOYSA-N

物化性质

• 熔点：
  136-138℃
• 沸点：
  353.9±15.0 °C(Predicted)
• 密度：
  1.272±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  14
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  55
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 海关编码：
  2933990090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  室温

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: Ethyl 1h-indazole-3-carboxylate
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: Ethyl 1h-indazole-3-carboxylate
CAS number: 4498-68-4

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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: C10H10N2O2
Molecular weight: 190.2

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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, nitrogen 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：

  吲唑-3-羧酸乙脂 在 potassium hydroxide 作用下， 以 乙醇 为溶剂， 反应 17.0h， 生成 indazolyl-3 dithiocarbazate de potassium
  参考文献：
  名称：

  3- [6-（取代）-[1,2,4]三唑[3,4-b] [1,3,4]噻二唑-3-基] -1H-吲唑的有效合成

  摘要：

  这项研究提出3-的有效合成[6-（取代苯基） - [1,2,4]三唑并[3,4- b ] [1,3,4]噻二唑-3-基] -1- ħ -吲哚通过脱水缩合反应与4-氨基-5-（1 H-吲唑-3-基）-4 H- [1,2,4]三唑-3-硫醇和氟化或非氟化羧酸在磷酰氯存在下环化。多步反应途径通过不同的化合物进行。目前的合成方法具有原料易得，合成方便，反应条件简单，底物范围更广，收率更高（分离率为75％至90％）的优点。

  DOI：

  10.1002/jhet.3866
• 作为产物：
  描述：

  4,5,6,7-四氢-1H-吲唑-3-羧酸乙酯 在 palladium on activated charcoal 、 萘烷 作用下， 生成 吲唑-3-羧酸乙脂
  参考文献：
  名称：

  Indazole Analog of Tryptamine: A New Synthesis of Indazoles

  摘要：

  DOI：

  10.1021/ja01576a047

文献信息

• [EN] 2-SULFANYL-BENZOIMIDAZOL-1-YL-ACETIC ACID DERIVATIVES AS CRTH2 ANTAGONISTS<br/>[FR] DERIVES DE L'ACIDE 2-SULFANYL-BENZOIMIDAZOL-1-YL-ACETIQUE EN TANT QU'ANTAGONISTES DE CRTH2
  申请人：ACTELION PHARMACEUTICALS LTD

  公开号：WO2006021418A1

  公开（公告）日：2006-03-02

  The invention relates to 2-sulfanyl-benzoimidazol-1-yl-acetic acid derivatives and their use as potent 'chemoattractant receptor-homologous molecule expressed on Th2 cells' antagonists in the treatment of prostaglandin mediated diseases, to pharmaceutical compositions containing these derivatives and to processes for their preparation.

  这项发明涉及2-硫代基苯并咪唑-1-基乙酸衍生物及其在治疗前列腺素介导的疾病中作为强效“趋化受体同源分子在Th2细胞上表达”的拮抗剂的用途，涉及含有这些衍生物的药物组合物以及其制备方法。
• Evidence of enzyme-mediated transesterification of synthetic cannabinoids with ethanol: potential toxicological impact
  作者：Orapan Apirakkan、Ivana Gavrilović、Giuseppe Floresta、Cheyanne Pierre、Annelies Cannaert、Christophe P. Stove、Paul I. Dargan、David A. Cowan、Lewis Couchman、Vincenzo Abbate

  DOI：10.1007/s11419-019-00491-0

  日期：2020.1

  these SCs and their ethanol transesterification products were assessed using cannabinoid receptor (CB1 and CB2) activation assays. ResultsSCs/ethanol transesterification products were detected and studied using liquid chromatography–high-resolution mass spectrometry. We have shown that the SC ethyl ester formation is mediated by human carboxyl esterase enzymes. The ethyl esters exhibited a reduced activity

  目的合成大麻素（SCs）在黑市上占新型精神活性物质的很大比例，并造成了许多死亡。包括SC和乙醇在内的多种药物的使用可能会使毒理学影响进一步复杂化。据我们所知，目前还没有报道显示SC与乙醇在体外发生酯交换反应。 方法四种羧酸SCs PB-22，NPB-22、5-氟-PB-22（5F-PB-22）和5-氟-NPB-22（5F-NPB-22）的体外代谢使用和不使用适当酶抑制剂的人肝微粒体研究乙醇的乙醇含量。化学合成了新鉴定的SC乙酯并进行了充分表征。使用大麻素受体（CB 1和CB 2）活化分析评估了这些SC及其乙醇酯交换产物的活性。 结果使用液相色谱-高分辨率质谱法检测和研究了SCs /乙醇酯交换产物。我们已经表明，SC乙酯的形成是由人羧基酯酶介导的。与它们的母体化合物相比，乙酯对CB受体的活性降低。 结论这些新颖的乙酯可能是大麻素给药的有用附加标记，尤其是如果证明它们的半衰期比其母体化合物更长。
• Nicotinamide derivatives useful as PDE4 inhibitors
  申请人：Mathias Paul John

  公开号：US20050020626A1

  公开（公告）日：2005-01-27

  This invention relates to nicotinamide derivatives of general formula (I): in which R 1 , R 2 and R 3 have the meanings defined herein, and to processes for the preparation of, intermediates used in the preparation of, compositions containing and the uses of such derivatives.

  这项发明涉及一般式（I）的烟酰胺衍生物： 其中R1、R2和R3具有本文中定义的含义，并且涉及用于制备、用于制备的中间体、含有这种衍生物的组合物以及这种衍生物的用途的过程。
• [EN] 1,2,4 TRIAZOLO [4, 3 -A] [1,5] BENZODIAZEPIN-5 (6H) -ONES AS AGONISTS OF THE CHOLECYSTOKININ-1 RECEPTOR (CCK-IR)<br/>[FR] 1,2,4 TRIAZOLO[4,3-A][1,5] BENZODIAZÉPIN-5(6H)-ONES UTILISÉES COMME AGONISTES DU RÉCEPTEUR DE LA CHOLÉCYSTOKININE-1 (CCK-1R)
  申请人：PFIZER

  公开号：WO2010067233A1

  公开（公告）日：2010-06-17

  This invention relates to CCK-1 R agonists of Formula (I) wherein R1-R5 and X are as defined in the specificiation, as well as pharmaceutical compositions containing the compounds and methods of use of the compounds and compositions. The compounds are useful in treating obesity, type 2 diabetes and associated diseases.

  这项发明涉及到式（I）中的CCK-1 R激动剂，其中R1-R5和X如规范中所定义，以及含有这些化合物的药物组合物和这些化合物和组合物的使用方法。这些化合物在治疗肥胖症、2型糖尿病及相关疾病方面是有用的。
• [EN] TUBULIN INHIBITORS<br/>[FR] INHIBITEURS DE TUBULINE
  申请人：UNIV NANYANG TECH

  公开号：WO2013162469A1

  公开（公告）日：2013-10-31

  The present invention relates to a compound of Formula (I) for use as a medicament, wherein: m is 0, 1, 2, 3, 4, or 5; R1 and R2 together form a five-membered, six-membered, or seven-membered ring, wherein R1 and R2 together as a group is -(CH2)3-, -(CH2)4-, or -(CH2)5-; R3 at each occurrence is independently selected from the group consisting of H, halogen, hydroxyl, alkoxy, and a substituted or unsubstituted C1-C5 alkyl; and R4 is H, halogen, or a substituted or unsubstituted C1-C5 alkyl.

  本发明涉及一种用作药物的化合物，其化学式为（I），其中：m为0、1、2、3、4或5；R1和R2一起形成一个五元环、六元环或七元环，其中R1和R2作为一个基团一起是-(CH2)3-、-( )4-或-( )5-；每次出现的R3独立地选自H、卤素、羟基、烷氧基和取代或未取代的C1-C5烷基的群；R4为H、卤素或取代或未取代的C1-C5烷基。