4-氯-7H-吡咯并[2,3-d]嘧啶-5-甲酸 | 186519-92-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯并嘧啶类
• 中文名称: 4-氯-7H-吡咯并[2,3-d]嘧啶-5-甲酸
• 中文别名: 4-氯-7H-吡咯并[2,3-D]嘧啶-5-羧酸；4-氯-7H-吡咯并[2,3-D]嘧啶-5-甲酸
• 英文名称: 4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
• CAS: 186519-92-6
• 化学式: C₇H₄ClN₃O₂
• mdl: MFCD11518908
• 分子量: 197.581
• InChiKey: LRWDLEGXXQAORM-UHFFFAOYSA-N

物化性质

• 沸点：
  268.3±50.0 °C(Predicted)
• 密度：
  1.86±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  13
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  78.9
• 氢给体数：
  2
• 氢受体数：
  4

安全信息

• 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

---

Section 1. Identification of the substance
Product Name: 4-Chloro-7h-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
Synonyms:

---

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

---

Section 3. Composition/information on ingredients.
Ingredient name: 4-Chloro-7h-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
CAS number: 186519-92-6

---

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, 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: C7H4ClN3O2
Molecular weight: 197.6

---

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, hydrogen chloride.

---

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：

  4-氯-7H-吡咯并[2,3-d]嘧啶-5-甲酸 在 盐酸 、 potassium carbonate 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 N,N-二异丙基乙胺 作用下， 以 1,4-二氧六环 、 二氯甲烷 、 水 、 N,N-二甲基甲酰胺 、 乙腈 为溶剂， 反应 6.17h， 生成 (R)-4-((1-acryloylpiperidin-3-yl)amino)-N,N-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
  参考文献：
  名称：

  PYRROLO[2,3-D]PYRIMIDINYL, PYRROLO[2,3-B]PYRAZINYL AND PYR-ROLO[2,3-D]PYRIDINYL ACRYLAMIDES

  摘要：

  本发明提供了具有药用活性的吡咯并[2,3-d]嘧啶基和吡咯并[2,3-d]吡啶基丙烯酰胺及其类似物。这些化合物对于抑制Janus激酶（JAK）是有用的。该发明还涉及包含制备这些化合物的方法的组合物，以及治疗和预防由JAK介导的疾病的方法。

  公开号：

  US20150158864A1
• 作为产物：
  描述：

  4-氯吡咯并嘧啶 在 N-溴代丁二酰亚胺(NBS) 、 正丁基锂 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 反应 4.5h， 生成 4-氯-7H-吡咯并[2,3-d]嘧啶-5-甲酸
  参考文献：
  名称：

  HETEROCYCLIC COMPOUNDS AND USES THEREOF

  摘要：

  调节激酶活性的化合物和药物组合物，包括PI3激酶活性，以及与激酶活性相关的疾病和病况的化合物、药物组合物和治疗方法在此进行描述。

  公开号：

  US20120122838A1

文献信息

• [EN] NOVEL HETEROARYL AND HETEROCYCLE COMPOUNDS, COMPOSITIONS AND METHODS<br/>[FR] NOUVEAUX COMPOSÉS HÉTÉROARYLE ET HÉTÉROCYCLES, COMPOSITIONS ET PROCÉDÉS
  申请人：HUTCHISON MEDIPHARMA LTD

  公开号：WO2014015675A1

  公开（公告）日：2014-01-30

  Provided are novel heteroaryl and heterocycle compounds of formula (I-1), (I-2) or (I-3) and pharmaceutical compositions comprising them, uses and methods thereof for inhibiting the activity of PI3K and for treating inflammatory and autoimmune disorders diseases and cancer.

  提供了化学式(I-1)、(I-2)或(I-3)的新型杂环烷基和杂环化合物，以及包含它们的药物组合物，用途和方法，用于抑制PI3K的活性，并用于治疗炎症性和自身免疫性疾病以及癌症。
• [EN] NOVEL HETEROARYL AND HETEROCYCLE COMPOUNDS, COMPOSITIONS AND METHODS<br/>[FR] NOUVEAUX COMPOSÉS HÉTÉROARYLIQUES ET HÉTÉROCYCLIQUES ET COMPOSITIONS ET PROCÉDÉS S'Y RAPPORTANT
  申请人：HUTCHISON MEDIPHARMA LTD

  公开号：WO2014015523A1

  公开（公告）日：2014-01-30

  The invention relates to novel heteroaryl and heterocycle compounds and pharmaceutical compositions comprising them, uses and methods thereof for inhibiting the activity of PI3k and for treating inflammatory and autoimmune disorders diseases and cancer.

  这项发明涉及新颖的杂环芳基和杂环化合物，以及包括它们的药物组合物，用途和方法，用于抑制PI3k的活性，并用于治疗炎症性和自身免疫性疾病以及癌症。
• [EN] NOVEL HETEROARYL AND HETEROCYCLE COMPOUNDS, COMPOSITION AND METHODS THEREOF<br/>[FR] NOUVEAUX COMPOSÉS HÉTÉROARYLIQUES ET HÉTÉROCYCLIQUES ET COMPOSITIONS ET PROCÉDÉS S'Y RAPPORTANT
  申请人：HUTCHISON MEDIPHARMA LTD

  公开号：WO2014015830A1

  公开（公告）日：2014-01-30

  Disclosed are novel heteroaryl and heterocycle compounds of formula I-1, I-2 or I-3 and pharmaceutical compositions comprising them, uses and methods thereof for inhibiting the activity of PI3K and for treating inflammatory and autoimmune diseases and cancer.

  揭示了一种新颖的杂环芳基和杂环化合物，其化学式为I-1、I-2或I-3，以及包含它们的药物组合物，用途和方法，用于抑制PI3K的活性，治疗炎症性和自身免疫性疾病以及癌症。
• [EN] SUBSTITUTED PYRROLOPYRIMIDINYLAMINO-BENZOTHIAZOLONES AS MKNK KINASE INHIBITORS<br/>[FR] PYRROLOPYRIMIDINYLAMINOBENZOTHIAZOLONES SUBSTITUÉES COMME INHIBITEURS DE MKNK KINASE
  申请人：BAYER PHARMA AG

  公开号：WO2014044691A1

  公开（公告）日：2014-03-27

  The present invention relates to substituted pyrrolopyrimidinylamino-benzothiazolone compounds of general formula I as described and defined herein, to methods of preparing said compounds, to intermediate compounds useful for preparing said compounds, to pharmaceutical compositions and combinations comprising said compounds and to the use of said compounds for manufacturing a pharmaceutical composition for the treatment or prophylaxis of a disease, in particular of a hyper-proliferative and/or angiogenesis disorder, as a sole agent or in combination with other active ingredients.

  本发明涉及一般式I所述的取代吡咯吡嘧啶基氨基苯并噻唑酮化合物，以及制备该化合物的方法，用于制备该化合物的有用中间体化合物，包含该化合物的药物组合物和药物组合物，以及利用该化合物制造用于治疗或预防疾病的药物组合物，特别是用作唯一药剂或与其他活性成分组合使用，用于治疗或预防过度增殖和/或血管生成紊乱的疾病。
• Heterocyclic ring-fused pyrimidine derivatives
  申请人：Pfizer Inc

  公开号：US06395733B1

  公开（公告）日：2002-05-28

  The present invention relates to heterocyclic ring-fused pyrimidine derivatives of formula (I) or stereoisomers, pharmaceutically acceptable salts or prodrugs thereof, wherein Z and Y are as defined in the specification. Compounds of formula (I) are useful in the treatment of hyperproliferative diseases, such as cancers and acnes, in mammals:

  本发明涉及式(I)的杂环环融合嘧啶衍生物或其立体异构体、药学上可接受的盐或前药，其中Z和Y如规范中所定义。式(I)的化合物在治疗哺乳动物的高增殖性疾病，如癌症和痤疮中有用。