4-氯-2-甲基-6-(吡咯啉-1-基)嘧啶 | 914349-69-2

• 物质功能分类: 医药中间体 - 杂环化合物 - 嘧啶类化合物
• 分子结构分类: 有机化合物 - 有机氮化合物
• 中文名称: 4-氯-2-甲基-6-(吡咯啉-1-基)嘧啶
• 英文名称: 4-chloro-2-methyl-6-(1-pyrrolidinyl)pyrimidine
• 英文别名: In addition 4-chloro-2-methyl-6-pyrrolidin-1-yl-pyrimidine；4-chloro-2-methyl-6-pyrrolidin-1-yl-pyrimidine；4-chloro-2-methyl-6-pyrrolidin-1-ylpyrimidine
• CAS: 914349-69-2
• 化学式: C₉H₁₂ClN₃
• 分子量: 197.667
• InChiKey: YIYFWZJPDQLOJK-UHFFFAOYSA-N

物化性质

• 熔点：
  58-60°C
• 沸点：
  321.2±27.0 °C(Predicted)
• 密度：
  1.245±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  13
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  29
• 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：
  2933990090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4-Chloro-2-methyl-6-(pyrrolidin-1-yl)pyrimidine
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: 4-Chloro-2-methyl-6-(pyrrolidin-1-yl)pyrimidine
CAS number: 914349-69-2

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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, 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: C9H12ClN3
Molecular weight: 197.7

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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, hydrogen chloride.

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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：

  4-氯-2-甲基-6-(吡咯啉-1-基)嘧啶 在 tris-(dibenzylideneacetone)dipalladium(0) 、 sodium hydride 、 caesium carbonate 、 4,5-双二苯基膦-9,9-二甲基氧杂蒽 作用下， 以 1,4-二氧六环 、 N,N-二甲基甲酰胺 、 mineral oil 为溶剂， 反应 40.08h， 生成 2-methyl-N-(pyrazin-2-yl)-6-(pyrrolidin-1-yl)-N-({5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl}methyl)pyrimidin-4-amine
  参考文献：
  名称：

  [EN] OXADIAZOLYLTHIOPHENE DERIVATIVES USEFUL AS HISTONE DEACETYLASE INHIBITORS
  [FR] DÉRIVÉS D'OXADIAZOLYLTHIOPHÈNE À UTILISER EN TANT QU'INHIBITEURS DE L'HISTONE DÉSACÉTYLASE

  摘要：

  一种Formula I的化合物：(I)或其药学上可接受的盐，其中：每个R'是QR1；每个Q独立地选自键，-C1-C10烷基，-C2-C10烯基，-C(O)-，-C(O)O-，-C(O)N(R1)-，-C(O)N(R1)SO2-，-N(R1)C(O)-，-N(R1)-，-N(SO2(R1))，-N(R1)SO2-，-C(O)NR4R5-，-N(R4R5)C(O)-，-N(R4R5)-，-S-，-SO-，-SO2-，-S(O)O-，-SO2N(R1)-和-O-；每个R1独立地选自H，C1-C10烷基，C2-C10烯基，C2-C10炔基，C1-C10卤代烷基，C1-C10杂原子烷基，芳基，杂芳基，C3-C10环烷基，-(C1-C10烷基)-C3-C10环烷基，卤素，氰基，C1-C10烷基-芳基，C1-C10烷基-杂原子芳基，C1-C10杂环烷基和-(C1-C10烷基)-C1-C10杂环烷基。这些化合物是HDAC的抑制剂，因此在治疗包括癌症和炎症在内的多种疾病中具有潜在用途。

  公开号：

  WO2019166824A1
• 作为产物：
  描述：

  四氢吡咯 、 2,4-二氯-6-甲基嘧啶 在 N,N-二异丙基乙胺 作用下， 以 四氢呋喃 为溶剂， 以58%的产率得到2-chloro-4-methyl-6-(pyrrolidin-1-yl)pyrimidine
  参考文献：
  名称：

  MODULATORS FOR AMYLOID BETA

  摘要：

  该发明涉及以下式的化合物 其中取代基如权利要求中所述 。式I的化合物是淀粉样蛋白β的调节剂，因此它们可能对治疗或预防与大脑中β-淀粉样蛋白沉积相关的疾病有用，特别是阿尔茨海默病，以及其他疾病，如脑淀粉样血管病变，遗传性脑出血伴淀粉样变性，荷兰型（HCHWA-D），多梗死性痴呆，拳击性痴呆和唐氏综合征。

  公开号：

  US20090215759A1

文献信息

• MODULATORS OF AMYLOID BETA
  申请人：Hoffman-La Roche Inc.

  公开号：US20130190302A1

  公开（公告）日：2013-07-25

  The invention relates to compounds of formula wherein the substituents are as described in claim 1 . Compounds of formula I are modulators for amyloid beta and thus, they may be useful for the treatment or prevention of a disease associated with the deposition of β-amyloid in the brain, in particular Alzheimer's disease, and other diseases such as cerebral amyloid angiopathy, hereditary cerebral hemorrhage with amyloidosis, Dutch-type (HCHWA-D), multi-infarct dementia, dementia pugilistica and Down syndrome.

  本发明涉及公式I的化合物，其中取代基如权利要求书1所述。公式I的化合物是淀粉样β调节剂，因此它们可能对与β-淀粉样沉积在大脑中有关的疾病，特别是阿尔茨海默病和其他疾病，如脑淀粉样血管病、遗传性淀粉样出血性脑病，荷兰型（HCHWA-D）、多发性梗塞性痴呆、拳击性痴呆和唐氏综合症的治疗或预防可能有用。
• Indazolyl-spiro[2.2]pentane-carbonitrile derivatives as LRRK2 inhibitors, pharmaceutical compositions, and uses thereof
  申请人：Merck Sharp & Dohme Corp.

  公开号：US11161854B2

  公开（公告）日：2021-11-02

  The present invention is directed to substituted certain reversed indazolyl-spiro[2.2]pentane-carbonitrile derivatives of Formula (I): and pharmaceutically acceptable salts thereof, wherein R1, R2, R3, X, Y, and Z are as defined herein, which are potent inhibitors of LRRK2 kinase and may be useful in the treatment or prevention of diseases in which the LRRK2 kinase is involved, such as Parkinson's Disease and other diseases and disorders described herein. The invention is also directed to pharmaceutical compositions comprising these compounds and the use of these compounds and compositions in the prevention or treatment of such diseases in which LRRK-2 kinase is involved.

  本发明涉及式(I)的取代的某些反式吲唑基-螺[2.2]戊烷-甲腈衍生物：及其药学上可接受的盐，其中R1、R2、R3、X、Y和Z如本文所定义，它们是LRRK2激酶的强效抑制剂，可用于治疗或预防LRRK2激酶参与的疾病，如帕金森病和本文所述的其他疾病和失调。本发明还涉及包含这些化合物的药物组合物，以及这些化合物和组合物在预防或治疗涉及LRRK-2激酶的此类疾病中的用途。
• OXADIAZOLYLTHIOPHENE DERIVATIVES USEFUL AS HISTONE DEACETYLASE INHIBITORS
  申请人：Karus Therapeutics Limited

  公开号：US20210038607A1

  公开（公告）日：2021-02-11

  A compound of Formula I: (I) or a pharmaceutically acceptable salt thereof, wherein: each R′ is QR 1 ; each Q is independently selected from a bond, —C 1 -C 10 alkylene, —C 2 -C 10 alkenylene, —C(O)—, —C(O)O—, —C(O)N(R 1 )—, —C(O)N(R 1 )SO 2 —N(R 1 )C(O)—, —N(R 1 )—, —N(SO 2 (R 1 )), —N(R 1 )SO 2 —C(O)NR 4 R 5 —, —N(R 4 R 5 )C(O)—, —N(R 4 R 5 )—S—, —SO—, —SO 2 —, —S(O)O—, —SO 2 N(R 1 )— and —O—; each R 1 is independently selected from H, C 1 -C 10 alkyl, C 2 -C 10 alkenyl, C 2 -C 10 alkynyl, C 1 -C 10 haloalkyl, C 1 -C 10 heteroalkyl, aryl, heteroaryl, C 3 -C 10 cycloalkyl, —(C 1 -C 10 alkylene)-C 3 -C 10 cycloalkyl, halogen, cyano, C 1 -C 10 alkylene-aryl, C 1 -C 10 alkylene heteroaryl, C 1 -C 10 heterocycloalkyl and —(C 1 -C 10 alkylene)-C 1 -C 10 heterocycloalkyl. The compounds are inhibitors of HDAC and therefore have potential utility in the therapy of a number of conditions including cancer and inflammation.
• INDAZOLYL-SPIRO[2.2]PENTANE-CARBONITRILE DERIVATIVES AS LRRK2 INHIBITORS, PHARMACEUTICAL COMPOSITIONS, AND USES THEREOF
  申请人：CANDITO David Annunziato

  公开号：US20210188863A1

  公开（公告）日：2021-06-24

  The present invention is directed to substituted certain reversed indazolyl-spiro[2.2]pentane-carbonitrile derivatives of Formula (I): and pharmaceutically acceptable salts thereof, wherein R1, R2, R3, X, Y, and Z are as defined herein, which are potent inhibitors of LRRK2 kinase and may be useful in the treatment or prevention of diseases in which the LRRK2 kinase is involved, such as Parkinson's Disease and other diseases and disorders described herein. The invention is also directed to pharmaceutical compositions comprising these compounds and the use of these compounds and compositions in the prevention or treatment of such diseases in which LRRK-2 kinase is involved.
• US8962834B2
  申请人：——

  公开号：US8962834B2

  公开（公告）日：2015-02-24