二甲基-2-(4-(甲基磺酰)-2-硝基苯基)丙二酸 | 917562-22-2

• 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 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 二甲基-2-(4-(甲基磺酰)-2-硝基苯基)丙二酸
• 中文别名: 2-(4-(甲基磺酰基)-2-硝基苯基)丙二酸二甲酯
• 英文名称: Dimethyl 2-(4-(methylsulfonyl)-2-nitrophenyl)malonate
• 英文别名: dimethyl 2-(4-methylsulfonyl-2-nitrophenyl)propanedioate
• CAS: 917562-22-2
• 化学式: C₁₂H₁₃NO₈S
• 分子量: 331.303
• InChiKey: COOGCONCEDRXES-UHFFFAOYSA-N

物化性质

• 沸点：
  505.1±50.0 °C(Predicted)
• 密度：
  1.421±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.9
• 重原子数：
  22
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  141
• 氢给体数：
  0
• 氢受体数：
  8

安全信息

• 海关编码：
  2917399090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: Dimethyl 2-(4-(methylsulfonyl)-2-nitrophenyl)malonate
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: Dimethyl 2-(4-(methylsulfonyl)-2-nitrophenyl)malonate
CAS number: 917562-22-2

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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.
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: C12H13NO8S
Molecular weight: 331.3

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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, sulfur 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：

  二甲基-2-(4-(甲基磺酰)-2-硝基苯基)丙二酸 在 水 、 sodium chloride 作用下， 以 二甲基亚砜 为溶剂， 反应 5.0h， 以37%的产率得到Methyl 2-(4-methylsulfonyl-2-nitrophenyl)acetate
  参考文献：
  名称：

  NOVEL GLUCOKINASE ACTIVATORS AND METHODS OF USING SAME

  摘要：

  提供了磷酸酯和磷酸酯激活剂，因此在治疗糖尿病和相关疾病方面非常有用，并具有以下结构： 其中 是杂环芳基环； R 4 为—(CH 2 ) n -Z-(CH 2 ) m —PO(OR 7 )(OR 8 )、—(CH 2 ) n Z-(CH 2 ) m —PO(OR 7 )R g 、—(CH 2 ) n -Z-(CH 2 ) m —OPO(OR 7 )R g 、—(CH 2 ) n Z—(CH 2 ) m —OPO(R 9 )(R 10) 或—(CH 2 ) n Z—(CH 2 ) m —PO(R 9 )(R 10) ； R 5 和R 6 分别选择自H、烷基和卤素； Y为R 7 (CH 2 ) s 或不存在；以及 X、n、Z、m、R 4 、R 5 、R 6 、R 7 和s如本文所定义；或其药用盐。 还提供了一种利用上述化合物治疗糖尿病和相关疾病的方法。

  公开号：

  US20080009465A1
• 作为产物：
  描述：

  2-硝基-4-甲砜基氯苯 在 potassium tert-butylate 作用下， 以 叔丁醇 为溶剂， 反应 15.0h， 以100%的产率得到二甲基-2-(4-(甲基磺酰)-2-硝基苯基)丙二酸
  参考文献：
  名称：

  NOVEL GLUCOKINASE ACTIVATORS AND METHODS OF USING SAME

  摘要：

  提供了磷酸酯和磷酸酯激活剂，因此在治疗糖尿病和相关疾病方面非常有用，并具有以下结构： 其中 是杂环芳基环； R 4 为—(CH 2 ) n -Z-(CH 2 ) m —PO(OR 7 )(OR 8 )、—(CH 2 ) n Z-(CH 2 ) m —PO(OR 7 )R g 、—(CH 2 ) n -Z-(CH 2 ) m —OPO(OR 7 )R g 、—(CH 2 ) n Z—(CH 2 ) m —OPO(R 9 )(R 10) 或—(CH 2 ) n Z—(CH 2 ) m —PO(R 9 )(R 10) ； R 5 和R 6 分别选择自H、烷基和卤素； Y为R 7 (CH 2 ) s 或不存在；以及 X、n、Z、m、R 4 、R 5 、R 6 、R 7 和s如本文所定义；或其药用盐。 还提供了一种利用上述化合物治疗糖尿病和相关疾病的方法。

  公开号：

  US20080009465A1

文献信息

• US8153677B2
  申请人：——

  公开号：US8153677B2

  公开（公告）日：2012-04-10
• [EN] NOVEL GLUCOKINASE ACTIVATORS AND METHODS OF USING SAME<br/>[FR] NOUVEAUX ACTIVATEURS DE LA GLUCOKINASE ET PROCÉDÉS D'UTILISATION DE CES ACTIVATEURS
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2008005964A2

  公开（公告）日：2008-01-10

  [EN] Compounds are provided which are phosphonate and phosphinate activators and thus are useful in treating diabetes and related diseases and have the structure of Formula (I), wherein Formula (II) is a heteroaryl ring; R₄ is -(CH₂)_n-Z-(CH₂)_m-PO(OR₇)(OR₈), -(CH₂)_nZ-(CH₂)_m-PO(OR₇)R₉, -(CH₂)_n-Z-(CH₂)_m-OPO(OR₇)R₉, -(CH₂)_nZ-(CH₂)_m-OPO(R₉)(R₁₀), or -(CH₂)_nZ-(CH₂)_m-PO(R₉)(R₁₀); R₅ and R6 are independently selected from H, alkyl and halogen; Y is R₇(CH₂)_s or is absent; and X, n, Z, m, R₄, R₅, R₆, R₇, and s are as defined herein; or a pharmaceutically acceptable salt thereof. A method for treating diabetes and related diseases employing the above compounds is also provided.
  [FR] L'invention concerne des composés qui sont des activateurs de phosphonate et de phosphinate, qui sont donc utiles dans le traitement des diabètes et des maladies apparentées et qui possèdent la structure de la formule (I), où la formule (II) représente un noyau hétéroaryle ; R₄ représente un groupe -(CH₂)_n-Z-(CH₂)_m-PO(OR₇)(OR₈), -(CH₂)_nZ-(CH₂)_m-PO(OR₇)R₉, -(CH₂)_n-Z-(CH₂)_m-OPO(OR₇)R₉, -(CH₂)_nZ-(CH₂)_m-OPO(R₉)(R₁₀), ou -(CH₂)_nZ-(CH₂)_m-PO(R₉)(R₁₀) ; R₅ et R₆ sont indépendamment choisis parmi un atome H, un groupe alkyle et un atome d'halogène ; Y représente R₇(CH₂)_s ou est absent ; et X, n, Z, m, R₄, R₅, R₆, R₇, et s sont tels que définis ci-après ; ou un sel pharmaceutiquement acceptable de ces activateurs. L'invention concerne également un procédé pour traiter les diabètes et les maladies apparentées en employant les composés précédents.
• NOVEL GLUCOKINASE ACTIVATORS AND METHODS OF USING SAME
  申请人：Ryono Denis E.

  公开号：US20080009465A1

  公开（公告）日：2008-01-10

  Compounds are provided which are phosphonate and phosphinate activators and thus are useful in treating diabetes and related diseases and have the structure wherein is a heteroaryl ring; R 4 is —(CH 2 ) n -Z-(CH 2 ) m —PO(OR 7 )(OR 8 ), —(CH 2 ) n Z-(CH 2 ) m —PO(OR 7 )R g , —(CH 2 ) n -Z-(CH 2 ) m —OPO(OR 7 )R g , —(CH 2 ) n Z—(CH 2 ) m —OPO(R 9 )(R 10 ), or —(CH 2 ) n Z—(CH 2 ) m —PO(R 9 )(R 10 ); R 5 and R 6 are independently selected from H, alkyl and halogen; Y is R 7 (CH 2 ) s or is absent; and X, n, Z, m, R 4 , R 5 , R 6 , R 7 , and s are as defined herein; or a pharmaceutically acceptable salt thereof. A method for treating diabetes and related diseases employing the above compounds is also provided.

  提供了磷酸酯和磷酸酯激活剂，因此在治疗糖尿病和相关疾病方面非常有用，并具有以下结构： 其中 是杂环芳基环； R 4 为—(CH 2 ) n -Z-(CH 2 ) m —PO(OR 7 )(OR 8 )、—(CH 2 ) n Z-(CH 2 ) m —PO(OR 7 )R g 、—(CH 2 ) n -Z-(CH 2 ) m —OPO(OR 7 )R g 、—(CH 2 ) n Z—(CH 2 ) m —OPO(R 9 )(R 10) 或—(CH 2 ) n Z—(CH 2 ) m —PO(R 9 )(R 10) ； R 5 和R 6 分别选择自H、烷基和卤素； Y为R 7 (CH 2 ) s 或不存在；以及 X、n、Z、m、R 4 、R 5 、R 6 、R 7 和s如本文所定义；或其药用盐。 还提供了一种利用上述化合物治疗糖尿病和相关疾病的方法。