4,6-二氢-1H-吡咯[3,4-C]吡唑-5-甲酸丁酯 | 657428-42-7

• 物质功能分类: 化学试剂 - 有机试剂 - 酯类
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯并吡唑类
• 中文名称: 4,6-二氢-1H-吡咯[3,4-C]吡唑-5-甲酸丁酯
• 中文别名: 4,6-二氢-1H-吡咯并[3,4-C]吡唑-5-羧酸叔丁酯；5-BOC-4,6-二氢-1H-吡咯并[3,4-C]吡唑；4,6-二氢-1H-吡咯[3,4-C]吡唑-5-甲酸叔丁酯；4,6-二氢吡咯并[3,4-c]吡唑-5(1H)-羧酸叔丁酯
• 英文名称: tert-butyl 4,6-dihydro-2H-pyrrolo[3,4-c]pyrazole-5-carboxylate
• 英文别名: tert-butyl 4,6-dihydropyrrolo[3,4-c]pyrazole-5(2H)-carboxylate；2,6-dihydropyrrolo[3,4-c]pyrazole-5(4H)-carboxylic acid tert-butyl ester；tert-butyl 2,6-dihydropyrrolo[3,4-c]pyrazole-5(4H)-carboxylate；tert-butyl 2H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carboxylate；tert-butyl 4,6-dihydro-1H-pyrrolo[3,4-c]pyrazole-5-carboxylate
• CAS: 657428-42-7
• 化学式: C₁₀H₁₅N₃O₂
• 分子量: 209.248
• InChiKey: IBUNCTVDGYIKAP-UHFFFAOYSA-N

物化性质

• 沸点：
  366.0±42.0 °C(Predicted)
• 密度：
  1.243±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.5
• 重原子数：
  15
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  58.2
• 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,P280,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H332,H335
• 储存条件：
  2-8°C

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4,6-Dihydro-1h-pyrrolo[3,4-c]pyrazole-5-carboxylic acid tert-butyl ester
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: 4,6-Dihydro-1h-pyrrolo[3,4-c]pyrazole-5-carboxylic acid tert-butyl ester
CAS number: 657428-42-7

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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.
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
Appearance: Not specified
Boiling point: No data
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C10H15N3O2
Molecular weight: 209.2

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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：

  4,6-二氢-1H-吡咯[3,4-C]吡唑-5-甲酸丁酯 在 三乙酰氧基硼氢化钠 、 sodium hydride 、 三氟乙酸 作用下， 以 四氢呋喃 、 二氯甲烷 、 N,N-二甲基乙酰胺 、 醋酸异丙酯 、 N,N-二甲基甲酰胺 、 异丙醇 、 mineral oil 为溶剂， 反应 1.25h， 生成 奥格列汀
  参考文献：
  名称：

  [EN] PROCESS FOR THE PREPARATION OF OMARIGLIPTIN
  [FR] PROCÉDÉ DE PRÉPARATION D'OMARIGLIPTINE

  摘要：

  本发明提供了一种制备奥马利格普汀的方法。

  公开号：

  WO2017081590A1
• 作为产物：
  描述：

  1-Boc-3-氰基-4-吡咯烷酮 在 氢气 、 二甲胺 、 肼 、 甲烷磺酸 作用下， 以 甲醇 、 水 为溶剂， 反应 41.5h， 生成 4,6-二氢-1H-吡咯[3,4-C]吡唑-5-甲酸丁酯
  参考文献：
  名称：

  [EN] PROCESS FOR PREPARING CHIRAL DIPEPTIDYL PEPTIDASE-IV INHIBITORS
  [FR] PROCÉDÉ DE PRÉPARATION D'INHIBITEURS CHIRAUX DE DIPEPTIDYL PEPTIDASE-IV

  摘要：

  制备结构式Ia化合物的过程：包括使用三氟乙酸对Boc进行去保护，还有还原胺化反应。

  公开号：

  WO2016014324A1

文献信息

• [EN] AMINE-LINKED C3-GLUTARIMIDE DEGRONIMERS FOR TARGET PROTEIN DEGRADATION<br/>[FR] DÉGRONIMÈRES DE C3-GLUTARIMIDE LIÉS À UNE AMINE POUR LA DÉGRADATION DE PROTÉINES CIBLES
  申请人：C4 THERAPEUTICS INC

  公开号：WO2017197051A1

  公开（公告）日：2017-11-16

  This invention provides amine-linked C3-glutarimide Degronimers and Degrons for therapeutic applications as described further herein, and methods of use and compositions thereof as well as methods for their preparation.

  这项发明提供了胺连接的C3-戊二酰亚胺Degronimers和Degrons，用于治疗应用，如本文进一步描述的，以及它们的使用方法、组合物以及它们的制备方法。
• COMPOUNDS AND METHODS FOR THE TARGETED DEGRADATION OF ANDROGEN RECEPTOR
  申请人：Arvinas, Inc.

  公开号：US20180099940A1

  公开（公告）日：2018-04-12

  The present disclosure relates to bifunctional compounds, which find utility to degrade and (inhibit) Androgen Receptor. In particular, the present disclosure is directed to compounds, which contain on one end a cereblon ligand which binds to the E3 ubiquitin ligase and on the other end a moiety which binds Androgen Receptor, such that Androgen Receptor is placed in proximity to the ubiquitin ligase to effect degradation (and inhibition) of Androgen Receptor. The present disclosure exhibits a broad range of pharmacological activities associated with compounds according to the present disclosure, consistent with the degradation/inhibition of Androgen Receptor.

  本公开涉及双功能化合物，其用于降解和（抑制）雄激素受体。具体而言，本公开涉及包含一端结合到E3泛素连接酶的谷氨酰腺苷环配体，另一端结合到雄激素受体的部分的化合物，使得雄激素受体与泛素连接酶靠近，以实现雄激素受体的降解（和抑制）。本公开展示了与根据本公开涉及的化合物相关的广泛的药理活性范围，与雄激素受体的降解/抑制一致。
• 吡咯并吡唑类衍生物、其制备方法及其在医药上的应用
  申请人：上海美迪西生物医药股份有限公司

  公开号：CN110194773A

  公开（公告）日：2019-09-03

  本发明涉及吡咯并吡唑类衍生物、其制备方法及其在医药上的应用。具体的说，本发明涉及一类通式（I）所示的新的吡咯并吡唑类衍生物、其制备方法以及其本身或含有此类衍生物的药物组合物作为治疗剂，特别是作为胃酸分泌抑制剂和钾离子竞争性酸阻滞剂（P‑CABs）在生物医药中的用途。其中通式（I）中的各取代基（R1、R2、R3）和基团（X、Y、Z）与说明书中的定义相同。
• NOVEL AZABENZIMIDAZOLE HEXAHYDROFURO[E,2-B]FURAN DERIVATIVES
  申请人：APGAR James M.

  公开号：US20150284411A1

  公开（公告）日：2015-10-08

  Novel compounds of the structural formula (I) are activators of AMP-protein kinase and may be useful in the treatment, prevention and suppression of diseases mediated by the AMPK activated protein kinase. The compounds of the present invention may be useful in the treatment of Type 2 diabetes, hyperglycemia, metabolic syndrome, obesity, hypercholesterolemia, and hypertension.

  结构式（I）的新化合物是AMP-蛋白激酶的激活剂，可能在治疗、预防和抑制由AMPK激活的蛋白激酶介导的疾病中有用。本发明的化合物可能在治疗2型糖尿病、高血糖、代谢综合征、肥胖、高胆固醇血症和高血压方面有用。
• SUBSTITUTED PYRAZOLE COMPOUNDS AS RORgammaT INHIBITORS AND USES THEREOF
  申请人：Merck Sharp & Dohme Corp.

  公开号：US20180016239A1

  公开（公告）日：2018-01-18

  The present invention relates to compounds according to Formula (I-1) and pharmaceutically acceptable salts thereof. Such compounds can be used in the treatment of RORgammaT-mediated diseases or conditions.

  本发明涉及按照式(I-1)的化合物及其药用可接受的盐。这些化合物可用于治疗RORgammaT介导的疾病或症状。