2-(3-硝基-2-吡啶)丙二酸二甲酯 | 173417-34-0

• 分子结构分类: 有机化合物 - 有机1,3-偶极化合物 - 烯丙基型1,3-偶极有机化合物
• 中文名称: 2-(3-硝基-2-吡啶)丙二酸二甲酯
• 英文名称: dimethyl 2-(3-nitropyridin-2-yl)malonate
• 英文别名: dimethyl-2-(3-nitropyridin-2-yl)malonate；Dimethyl 2-(2-nitrophenyl)propanedioate；dimethyl 2-(3-nitropyridin-2-yl)propanedioate
• CAS: 173417-34-0
• 化学式: C₁₀H₁₀N₂O₆
• 分子量: 254.199
• InChiKey: ZGJBYLKQNZJCFD-UHFFFAOYSA-N

物化性质

• 沸点：
  366.9±37.0 °C(Predicted)
• 密度：
  1.377±0.06 g/cm3(Predicted)
• 溶解度：
  >38.1 [ug/mL]

计算性质

• 辛醇/水分配系数(LogP)：
  0.6
• 重原子数：
  18
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  111
• 氢给体数：
  0
• 氢受体数：
  7

安全信息

• 危险品标志：
  Xi
• 海关编码：
  2933399090

SDS

Material Safety Data Sheet

---

Section 1. Identification of the substance
Product Name: Dimethyl 2-(3-nitropyridin-2-yl)malonate
Synonyms:

---

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

---

Section 3. Composition/information on ingredients.
Ingredient name: Dimethyl 2-(3-nitropyridin-2-yl)malonate
CAS number: 173417-34-0

---

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, refrigerated.
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: C10H10N2O6
Molecular weight: 254.2

---

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

反应信息

• 作为反应物：
  描述：

  2-(3-硝基-2-吡啶)丙二酸二甲酯 在 disodium;carbonate 、 二氯甲烷 、 Sodium sulfate-III 作用下， 以 盐酸 为溶剂， 70.0~80.0 ℃ 、4.67 kPa 条件下， 反应 8.0h， 以2-Methyl-3-nitropyridine (0.7 g, 5.1 mmol, 92%) was obtained as a pale yellow oil的产率得到2-甲基-3-硝基吡啶
  参考文献：
  名称：

  3-(INDOLYL)- OR 3-(AZAINDOLYL)- 4-ARYLMALEIMIDE DERIVATIVES FOR USE IN THE TREATMENT OF COLON AND GASTRIC ADENOCARZINOMA

  摘要：

  本发明涉及使用式(I)的化合物，其中R1和R3如描述中所定义，而R2是一个苯基团，其被2或3个C1-C6烷氧基取代，或其生理上可接受的盐，或式(I)的化合物或其盐的溶剂，用于治疗结直肠或胃腺癌。

  公开号：

  US20130029986A1
• 作为产物：
  描述：

  2-氯-3-硝基吡啶 、 丙二酸二甲酯 在 sodium hydride 作用下， 以 N,N-二甲基甲酰胺 、 mineral oil 为溶剂， 反应 5.0h， 以44%的产率得到2-(3-硝基-2-吡啶)丙二酸二甲酯
  参考文献：
  名称：

  [EN] 3-(INDOLYL)- OR 3-(AZAINDOLYL)-4-ARYLMALEIMIDE COMPOUNDS AND THEIR USE IN TUMOR TREATMENT
  [FR] COMPOSÉS DE 3-(INDOLYL) OU 3-(AZAINDOLYL)-4-ARYLMALÉIMIDE ET LEUR UTILISATION DANS LE TRAITEMENT DES TUMEURS

  摘要：

  本发明涉及一种化合物，其化学式为（I），其中R1、R2和R3如描述中所定义，并且其生理上可接受的盐以及化合物（I）及其盐的生理上可接受的溶剂。化合物（I）适用于治疗肿瘤。

  公开号：

  WO2011073092A1

文献信息

• 3-(indolyl)- or 3-(azaindolyl)-4-arylmaleimide derivatives for use in the treatment of colon and gastric adenocarcinoma
  申请人：Johannes Gutenberg-Universität Mainz

  公开号：EP2338486A1

  公开（公告）日：2011-06-29

  The present invention relates to the use of a compound of formula (I) wherein R1, and R3 are as defined in the description and R2 is a phenyl group which is substituted with 2 or 3 C1-G6 alkoxy groups, or a physiologically acceptable salt thereof, or a solvate of the compound of formula (I) or of the salt thereof, for treatment of colorectal or gastric adenocarcinoma.

  本发明涉及使用式(I)的化合物，其中R1和R3如描述中所定义，R2是带有2或3个C1-G6烷氧基取代的苯基，或其生理上可接受的盐，或式(I)的化合物或其盐的溶剂，用于治疗结肠或胃腺癌。
• The scope and mechanism of a novel synthesis of 3,4-fused isoxazoles
  作者：Kevin J. Duffy、George Tennant

  DOI：10.1039/c39950002457

  日期：——

  Thermal cyclisation of 2-nitrophenyl- and 3-nitrohetaryl-ethanoate derivatives in xylene is facilitated indirectly by 5 Å molecular sieves affording an efficient general method for the construction of synthetically useful 3,4-fused isoxazoles; evidence for the mechanism of these novel heterocyclisation reactions is presented.

  5 Å 分子筛间接促进了 2-硝基苯基和 3-硝基苯甲酰乙二酸酯衍生物在二甲苯中的热环化，为合成有用的 3,4-融合异噁唑提供了一种高效的通用方法；为这些新型杂环化反应的机理提供了证据。
• 3-(INDOLYL)- OR 3-(AZAINDOLYL)- 4-ARYLMALEIMIDE COMPOUNDS AND THEIR USE IN TUMOR TREATMENT
  申请人：Dannhardt Gerd

  公开号：US20130131060A1

  公开（公告）日：2013-05-23

  The present invention relates to a compound of formula (I) wherein R 1 , R 2 and R 3 are as defined in the description and the physiologically acceptable salts thereof as well as the physiologically acceptable solvates of the compounds of formula I and of the salts thereof. The compounds of formula I are suitable for treating tumors.

  本发明涉及一种化合物(I)及其生理学上可接受的盐和溶剂，其中R1、R2和R3如描述中所定义。化合物I和其盐的生理学上可接受的溶剂适用于治疗肿瘤。
• 3-(indolyl)- or 3-(azaindolyl)-4-arylmaleimide compounds and their use in tumor treatment
  申请人：Dannhardt Gerd

  公开号：US09012659B2

  公开（公告）日：2015-04-21

  The present invention relates to a compound of formula (I) wherein R1, R2 and R3 are as defined in the description and the physiologically acceptable salts thereof as well as the physiologically acceptable solvates of the compounds of formula I and of the salts thereof. The compounds of formula I are suitable for treating tumors.

  本发明涉及一种化合物，其化学式为（I），其中R1、R2和R3如描述中所定义，以及其在生理上可接受的盐和化合物的生理上可接受的溶剂，化合物的式子I和它们的盐的生理上可接受的溶剂，这些化合物适用于治疗肿瘤。
• 3-(indolyl)- or 3-(azaindolyl)- 4-arylmaleimide derivatives for use in the treatment of colon and gastric adenocarcinoma
  申请人：Dannhardt Gerd

  公开号：US09364459B2

  公开（公告）日：2016-06-14

  The present invention relates to the use of a compound of formula (I) wherein R1 and R3 are as defined in the description and R2 is a phenyl group which is substituted with 2 or 3 C1-C6 alkoxy groups, or a physiologically acceptable salt thereof, or a solvate of the compound of formula (I) or of the salt thereof, for treatment of colorectal or gastric adenocarcinoma.

  本发明涉及使用式(I)的化合物，其中R1和R3在描述中已定义，而R2是一个苯基团，其被2或3个C1-C6烷氧基取代，或其生理上可接受的盐，或式(I)的化合物或其盐的溶剂，用于治疗结直肠或胃腺癌。