(S)-吡咯烷-3-甲酰胺 | 573704-64-0

• 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 - 有机酸及其衍生物 - 羧酸及其衍生物
• 中文名称: (S)-吡咯烷-3-甲酰胺
• 中文别名: (S)-吡咯烷-3-羧酰胺
• 英文名称: (3S)-pyrrolidine-3-carboxamide
• 英文别名: (S)-pyrrolidine-3-carboxamide
• CAS: 573704-64-0
• 化学式: C₅H₁₀N₂O
• 分子量: 114.147
• InChiKey: IQHXABCGSFAKPN-BYPYZUCNSA-N

物化性质

• 沸点：
  303.6±31.0 °C(Predicted)
• 密度：
  1.106±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -1.2
• 重原子数：
  8
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.8
• 拓扑面积：
  55.1
• 氢给体数：
  2
• 氢受体数：
  2

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

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: (S)-Pyrrolidine-3-carboxamide
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: (S)-Pyrrolidine-3-carboxamide
CAS number: 573704-64-0

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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: C5H10N2O
Molecular weight: 114.1

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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

制备方法与用途

(S)-吡咯烷-3-甲酰胺用作研究用化合物。

反应信息

• 作为反应物：
  描述：

  (S)-2-(4-(5-(3,5-difluorophenyl)-4,5-dihydro-1H-pyrazole-1-carbonyl)piperazin-1-yl)-5-fluoropyrimidine-4-carbonyl chloride 、 (S)-吡咯烷-3-甲酰胺 在 N,N-二异丙基乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 1.0h， 生成 (S)-1-(2-(4-((S)-5-(3,5-difluorophenyl)-4,5-dihydro-1H-pyrazole-1-carbonyl)piperazin-1-yl)-5-fluoropyrimidine-4-carbonyl)pyrrolidine-3-carboxamide
  参考文献：
  名称：

  [EN] RECEPTOR-INTERACTING PROTEIN 1 INHIBITORS INCLUDING PIPERAZINE HETEROCYCLIC AMIDE UREAS
  [FR] INHIBITEURS DE PROTÉINE 1 INTERAGISSANT AVEC LE RÉCEPTEUR COMPRENANT DES URÉES AMIDES HÉTÉROCYCLIQUES DE PIPÉRAZINE

  摘要：

  本公开提供了包括哌嗪杂环酰胺脲类化合物在内的化合物，可以抑制细胞坏死和/或人类受体相互作用蛋白1激酶（RIP1），包括相应的磺酰胺和药用可接受的盐、水合物和立体异构体。这些化合物用于制备药物组合物，并用于制备和使用方法，包括使用有效量的化合物或组合物治疗需要的人，并检测人体健康或状况的改善。

  公开号：

  WO2021233394A1
• 作为产物：
  描述：

  (S)-1-N-Cbz-3-氰基吡咯烷 在 palladium 10% on activated carbon 水 、 氢气 、 双氧水 、 sodium carbonate 作用下， 以 乙醇 、 丙酮 为溶剂， 20.0 ℃ 、344.75 kPa 条件下， 反应 22.5h， 生成 (S)-吡咯烷-3-甲酰胺
  参考文献：
  名称：

  [EN] CARBAPENEM ANTIBACTERIALS WITH GRAM-NEGATIVE ACTIVITY
  [FR] AGENTS ANTIBACTÉRIENS DE CARBAPÉNEM AVEC ACTIVITÉ ANTI-GRAM NÉGATIF

  摘要：

  公开号：

  WO2011160020A3

文献信息

• [EN] SUBSTITUTED TRIAZOLE DERIVATIVES AND USES THEREOF<br/>[FR] DÉRIVÉS DE TRIAZOLE SUBSTITUÉS ET UTILISATIONS ASSOCIÉES
  申请人：BAYER AG

  公开号：WO2019081307A1

  公开（公告）日：2019-05-02

  Substituted triazole derivatives and uses thereof The present invention relates to novel substituted 1,2,4-triazole derivatives, to processes for the preparation of such compounds, to pharmaceutical compositions containing such compounds, and to the use of such compounds or compositions for the treatment and/or prevention of diseases, in particular for the treatment and/or prevention of renal and cardiovascular diseases.

  取代的三唑衍生物及其用途 本发明涉及新型的取代的1,2,4-三唑衍生物，制备这类化合物的方法，含有这类化合物的药物组合物，以及利用这类化合物或组合物治疗和/或预防疾病的用途，特别是用于治疗和/或预防肾脏和心血管疾病。
• [EN] AMINE SUBSTITUTED TRIAZOLE DERIVATIVES AND USES THEREOF<br/>[FR] DÉRIVÉS DE TRIAZOLE SUBSTITUÉS PAR UNE AMINE ET UTILISATIONS ASSOCIÉES
  申请人：BAYER PHARMA AG

  公开号：WO2019081299A1

  公开（公告）日：2019-05-02

  The present invention relates to novel amine substituted 1,2,4-triazole derivatives, to processes for the preparation of such compounds, to pharmaceutical compositions containing such compounds, and to the use of such compounds or compositions for the treatment and/or prevention of diseases, in particular for the treatment and/or prevention of renal and cardiovascular diseases.

  本发明涉及新型胺取代的1,2,4-三唑衍生物，涉及制备这类化合物的方法，涉及含有这类化合物的药物组合物，以及涉及这类化合物或组合物用于治疗和/或预防疾病，特别是用于治疗和/或预防肾脏和心血管疾病的用途。
• [EN] ANTICANCER COMPOUNDS<br/>[FR] COMPOSÉS ANTICANCÉREUX
  申请人：UNIV CALIFORNIA

  公开号：WO2022261204A1

  公开（公告）日：2022-12-15

  Disclosed are compounds of formula (I): formula (I) and pharmaceutically acceptable salts thereof. The compounds of the invention are BDII- selective inhibitors of BET proteins, and have therapeutic potential for treating cancer, acute kidney disease, and viral infections, among other diseases.

  本发明涉及以下公式（I）的化合物：公式（I）及其药学上可接受的盐。本发明的化合物是BET蛋白的BDII选择性抑制剂，具有治疗癌症、急性肾脏疾病、病毒感染等疾病的治疗潜力。
• Discovery of Novel and Potent Prolyl Hydroxylase Domain-Containing Protein (PHD) Inhibitors for The Treatment of Anemia
  作者：Jianyu Xu、Xiaoyu Ding、Yanyun Fu、Qingyuan Meng、Ling Wang、Man Zhang、Chenxi Xu、Shan Chen、Alex Aliper、Feng Ren、Alex Zhavoronkov、Xiao Ding

  DOI：10.1021/acs.jmedchem.3c01932

  日期：2024.1.25

  Stabilization of hypoxia-inducible factor (HIF) by inhibiting prolyl hydroxylase domain enzymes (PHDs) represents a breakthrough in treating anemia associated with chronic kidney disease. Here, we identified a novel scaffold for noncarboxylic PHD inhibitors by utilizing structure-based drug design (SBDD) and generative models. Iterative optimization of potency and solubility resulted in compound 15

  通过抑制脯氨酰羟化酶结构域酶 (PHD) 来稳定缺氧诱导因子 (HIF) 代表了治疗与慢性肾病相关的贫血的突破。在这里，我们利用基于结构的药物设计（SBDD）和生成模型确定了一种新型非羧基 PHD 抑制剂支架。效力和溶解度的迭代优化产生了化合物15 ，它能有效抑制 PHD，从而在体外稳定 HIF-α。 X 射线共晶结构证实了该结合模型与之前报道的羧酸 PHD 抑制剂不同，因为它推开了 R383 和 Y303 残基，从而产生了更大的内部子口袋。此外，化合物15表现出良好的体外/体内吸收、分布、代谢和排泄 (ADME) 特性、较低的药物相互作用风险以及清晰的早期安全性分析。从功能上讲，每天（QD）口服10 mg/kg化合物15可减轻5/6肾切除大鼠疾病模型中的贫血。
• Synthesis of Potent Oxindole CDK2 Inhibitors
  作者：Apos Dermatakis、Kin-Chun Luk、Wanda DePinto

  DOI：10.1016/s0968-0896(03)00036-1

  日期：2003.4

  A series of oxindole CDK2 inhibitors was synthesized. These novel analogues have a saturated monosubstituted cyclic moiety at their C-4 position that mimics the ribofuranoside of ATP. This substitution afforded agents with increased potency relative to the parent indolinone and nanomolar range IC50 against the CDK2 enzyme and two cancer cell lines. (C) 2003 Elsevier Science Ltd. All rights reserved.