3-氧代-3-(2-吡啶基)丙腈 | 54123-21-6

• 物质功能分类: 医药中间体 - 吡啶类化合物
• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 3-氧代-3-(2-吡啶基)丙腈
• 中文别名: 羟丙苯丙酮；普罗帕酮；B-氧代-2-吡啶丙腈
• 英文名称: 3-(pyridine-2-yl)-3-oxopropanenitrile
• 英文别名: 3-oxo-3-(pyridin-2-yl)propanenitrile；3-oxo-3-(pyridin-2-yl)propionitrile；2-(pyridin-2-carbonyl)acetonitrile；3-oxo-3-pyridin-2-yl-propionitrile；3-oxo-3-(2-pyridyl)propanenitrile；3-oxo-3-(2-pyridinyl) propanenitrile；3-oxo-3-pyridin-2-ylpropanenitrile
• CAS: 54123-21-6
• 化学式: C₈H₆N₂O
• mdl: MFCD06656806
• 分子量: 146.148
• InChiKey: POACVIKYJGGGPA-UHFFFAOYSA-N

物化性质

• 熔点：
  97-99°C
• 沸点：
  312.7±22.0 °C(Predicted)
• 密度：
  1.177±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.7
• 重原子数：
  11
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.125
• 拓扑面积：
  53.8
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 海关编码：
  2933399090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335
• 储存条件：
  存储条件为2-8°C，并需保存在惰性气体环境中。

SDS

Material Safety Data Sheet

---

Section 1. Identification of the substance
Product Name: 3-Oxo-3-(2-pyridinyl)propanenitrile
Synonyms:

---

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

---

Section 3. Composition/information on ingredients.
Ingredient name: 3-Oxo-3-(2-pyridinyl)propanenitrile
CAS number: 54123-21-6

---

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.

---

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.

---

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.

---

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.
Storage:

---

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.

---

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: C8H6N2O
Molecular weight: 146.1

---

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.

---

Section 11. Toxicological information
No data.

---

Section 12. Ecological information
No data.

---

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.

---

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

---

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.

---

SECTION 16 - ADDITIONAL INFORMATION
N/A

制备方法与用途

3-氧代-3-(2-吡啶基)丙腈可用作有机合成中间体和医药中间体，在实验室研发过程中及医药化工合成中发挥重要作用。

反应信息

• 作为反应物：
  描述：

  3-氧代-3-(2-吡啶基)丙腈 在 硼烷四氢呋喃络合物 作用下， 以 四氢呋喃 、 乙醇 、 乙腈 为溶剂， 反应 20.83h， 生成 4-(4-bromo-2-chlorophenyl)-1-methyl-3-(2-pyridyl)-4,6,7,8-tetrahydropyrazolo[3,4-e][1,4]thiazepine
  参考文献：
  名称：

  HETEROCYCLIC NUCLEAR HORMONE RECEPTOR MODULATORS

  摘要：

  本发明提供了一种公式(I)的化合物，其中变量如本文所述定义。所述化合物的药用盐、前药、生物活性代谢物、立体异构体和同分异构体。本发明的化合物可用于治疗免疫学和肿瘤学疾病。

  公开号：

  US20140179676A1
• 作为产物：
  描述：

  2-吡啶甲酸 在 氯化亚砜 、 sodium hydride 作用下， 以 甲苯 、 mineral oil 为溶剂， 反应 18.0h， 生成 3-氧代-3-(2-吡啶基)丙腈
  参考文献：
  名称：

  发现新型 N-酰基吡唑作为有效和选择性凝血酶抑制剂

  摘要：

  包括凝血酶和 Xa 因子抑制剂在内的直接口服抗凝剂 (DOAC) 已成为治疗血栓形成性疾病的首选药物，渗透到以前由华法林和肝素主导的市场。本文描述了一系列新的N-酰基吡唑的发现和分析，它们作为凝血酶的选择性、共价、可逆、非竞争性抑制剂。我们描述了与这种化学型相关的体外稳定性问题，重要的是，证明了N-酰基吡唑在体内成功发挥作用作为基本血栓形成动物模型的抗凝血剂。至关重要的是，这种抗凝性质并没有伴随较高的出血风险，这已成为 DTI 和因子 Xa 抑制剂的不良特征。我们认为N-酰基吡唑化学型显示出作为下一代口服抗凝剂的诱人前景。

  DOI：

  10.1016/j.ejmech.2022.114855

文献信息

• [EN] 5- OR 7-AZAINDAZOLES AS BETA-LACTAMASE INHIBITORS<br/>[FR] AZAINDAZOLES EN 5 OU 7 UTILISÉS COMME INHIBITEURS DE BÊTA-LACTAMASE
  申请人：ACRAF

  公开号：WO2020178316A1

  公开（公告）日：2020-09-10

  The present invention relates to β-lactamase inhibitors having the following general formula (I): wherein R1-R4 and X1-X2 are defined in the specification, pharmaceutical composition thereof, and use thereof for the treatment of a bacterial infection, alone or in combination with β-lactam antibiotics and/or other antibiotics and/or other β-lactamase inhibitors.

  本发明涉及具有以下一般式（I）的β-内酰胺酶抑制剂：其中R1-R4和X1-X2在规范中定义，其药物组成物，以及其用于治疗细菌感染的用途，单独或与β-内酰胺类抗生素和/或其他抗生素和/或其他β-内酰胺酶抑制剂结合使用。
• [EN] NITROGEN-CONTAINING HETEROARYL DERIVATIVES<br/>[FR] DÉRIVÉS HÉTÉROARYLIQUES CONTENANT DE L'AZOTE
  申请人：HOFFMANN LA ROCHE

  公开号：WO2011089132A1

  公开（公告）日：2011-07-28

  The invention is concerned with novel nitrogen-containing heteroaryl derivatives of formula (I) wherein R1, R2, R3, R4, R5, A1, A2, and Y are as defined in the description and in the claims, as well as physiologically acceptable salts and esters thereof. These compounds inhibit PDE10A and can be used as medicaments.

  本发明涉及式(I)的新氮杂芳基衍生物，其中R1、R2、R3、R4、R5、A1、A2和Y的定义如描述和权利要求中所述，以及这些化合物的生理可接受的盐和酯。这些化合物可以抑制PDE10A，并可作为药物使用。
• [EN] PYRAZOLE [3, 4-B] PYRIDINE RAF INHIBITORS<br/>[FR] INHIBITEURS DE RAF DE PYRAZOLE[3,4-B]PYRIDINE
  申请人：ARRAY BIOPHARMA INC

  公开号：WO2009111279A1

  公开（公告）日：2009-09-11

  Compounds of Formula I are useful for inhibition of Raf kinases. Methods of using compounds of Formula I and stereoisomers, tautomers, prodrugs and pharmaceutically acceptable salts thereof, for in vitro, in situ, and in vivo diagnosis, prevention or treatment of such disorders in mammalian cells, or associated pathological conditions are disclosed.

  公式I的化合物对于抑制Raf激酶很有用。本文揭示了利用公式I的化合物及其立体异构体、互变异构体、前药和药学上可接受的盐，在哺乳动物细胞中进行体外、体内和体内诊断、预防或治疗此类疾病或相关病理条件的方法。
• PYRAZOLO-PYRIMIDINE COMPOUNDS
  申请人：YAMAMOTO Takashi

  公开号：US20110294781A1

  公开（公告）日：2011-12-01

  The present invention has searched for a variety of compounds which show IL-12/IL-23 production-inhibitory activities and herein provides a pharmaceutical composition and an agent for preventing or treating IL-12/IL-23 excess production-related diseases, which comprise the compound.

  本发明已经寻找到多种显示IL-12/IL-23产生抑制活性的化合物，并在此提供了包括该化合物的用于预防或治疗IL-12/IL-23过度产生相关疾病的药物组合物和药剂。
• NITROGEN-CONTAINING HETEROARYL DERIVATIVES
  申请人：Bleicher Konrad

  公开号：US20110183979A1

  公开（公告）日：2011-07-28

  The invention is concerned with novel nitrogen-containing heteroaryl derivatives of formula (I) wherein R 1 , R 2 , R 3 , R 4 , R 5 , A 1 , A 2 , and Y are as defined in the description and in the claims, as well as physiologically acceptable salts and esters thereof. These compounds inhibit PDE10A and can be used as medicaments.

  本发明涉及式(I)的新氮杂芳基衍生物，其中R1、R2、R3、R4、R5、A1、A2和Y的定义如描述和权利要求中所述，以及这些化合物的生理可接受的盐和酯。这些化合物可以抑制PDE10A，并可作为药物使用。