4-(嘧啶-2-基氧基)-哌啶-1-羧酸叔丁酯 | 412293-91-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 哌啶类
• 中文名称: 4-(嘧啶-2-基氧基)-哌啶-1-羧酸叔丁酯
• 英文名称: tert-butyl 4-(pyrimidin-2-yloxy)piperidine-1-carboxylate
• 英文别名: tert-butyl 4-pyrimidin-2-yloxypiperidine-1-carboxylate
• CAS: 412293-91-5
• 化学式: C₁₄H₂₁N₃O₃
• 分子量: 279.339
• InChiKey: PVRXZBXZDBAHGQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  20
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.64
• 拓扑面积：
  64.6
• 氢给体数：
  0
• 氢受体数：
  5

安全信息

• 海关编码：
  2933990090
• 危险性防范说明：
  P261,P280,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H332,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: tert-Butyl 4-(pyrimidin-2-yloxy)piperidine-1-carboxylate
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: tert-Butyl 4-(pyrimidin-2-yloxy)piperidine-1-carboxylate
CAS number: 412293-91-5

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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: C14H21N3O3
Molecular weight: 279.3

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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.

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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：

  sodium;hydride 、 N-Boc-4-羟基哌啶 、 2-氯嘧啶 、 4-(嘧啶-2-基氧基)-哌啶-1-羧酸叔丁酯 、 盐酸 以 二甲基亚砜 、 四氢呋喃 为溶剂， 反应 26.0h， 以to obtain 4-(2-pyrimidinyloxy)piperidine.hydrochloride的产率得到2-(哌啶-4-氧基)嘧啶盐酸盐
  参考文献：
  名称：

  Aliphatic nitrogen-containing 5-membered ring compound

  摘要：

  本发明提供一种脂肪族含氮5元环化合物，其化学式表示为[I]：其中A代表—CH2—或—S—，R1代表氢原子、低碳基、羟基低碳基或低碳氧基低碳基，X代表—N(R3)—、—O—或—CO—，其中R3代表氢原子或低碳基，R2代表(1)可以被取代的环状基团，或(2)可以被取代的氨基团，或其药学上可接受的盐，以及制备上述化合物的方法和包含上述化合物作为有效成分的药物组合物。

  公开号：

  US07160877B2
• 作为产物：
  描述：

  2-氯嘧啶 、 N-Boc-4-羟基哌啶 在 sodium hydride 作用下， 以 四氢呋喃 为溶剂， 反应 18.5h， 以68%的产率得到4-(嘧啶-2-基氧基)-哌啶-1-羧酸叔丁酯
  参考文献：
  名称：

  [EN] 3-HETEROCYCLYL-4-PHENYL-TRIAZOLE DERIVATIVES AS INHIBITORS OF THE VASOPRESSIN V1A RECEPTOR
  [FR] DERIVES 3-HETEROCYCLYL-4-PHENYL-TRIAZOLE COMME INHIBITEURS DE LA VASOPRESSINE PAR RECEPTEUR

  摘要：

  式(I)的化合物：或其药学上可接受的衍生物，其中R代表C1-6烷基（可选地被C1-6烷氧基或Het取代）或C1-6烷氧基；R1和R2独立地代表氢、卤素或C1-6烷基，环A代表Het1；X代表O或NR3；R3代表氢或C1-6烷基；环B代表苯基或Het2，其中任一者可选地被一个或多个从卤素、CN、C1-6烷氧基、CF3、C1-6烷基、NH2和NO2中选择的基团取代；Het和Het1独立地代表含有（a）1至4个氮原子、（b）一个氧原子或一个硫原子或（c）1个氧原子或1个硫原子和1或2个氮原子的5-或6元饱和、部分不饱和或芳香杂环基团，对于治疗焦虑、心血管疾病（包括心绞痛、动脉粥样硬化、高血压、心力衰竭、水肿、高钠血症）、月经痛（原发性和继发性）、子宫内膜异位症、呕吐（包括晕动病）、子宫内生长迟缓、炎症（包括类风湿关节炎）、中间痛、子痫前症、早泄、早产、雷诺氏病等疾病有用。

  公开号：

  WO2005105779A1

文献信息

• Aliphatic nitrogenous five-membered ring compounds
  申请人：——

  公开号：US20040063935A1

  公开（公告）日：2004-04-01

  The present invention is to provide an aliphatic nitrogen-containing 5-membered ring compound represented by the formula [I]: 1 wherein A represents —CH 2 — or —S—, R 1 represents hydrogen atom, a lower alkyl group, a hydroxy lower alkyl group or a lower alkoxy lower alkyl group, X represents —N(R 3 )—, —O— or —CO—, where R 3 represents hydrogen atom or a lower alkyl group, and R 2 represents (1) a cyclic group which may be substituted, or (2) an amino group which may be substituted, or a pharmaceutically acceptable salt thereof, a method for preparing the above-mentioned compound and a pharmaceutical composition comprising the above-mentioned compound as an effective ingredient.

  本发明提供了一种脂肪族氮含有5元环化合物，其化学式表示为[I]：其中，A代表—CH2—或—S—，R1代表氢原子、低碳基、羟基低碳基或低烷氧基低碳基，X代表—N(R3)—、—O—或—CO—，其中R3代表氢原子或低碳基，而R2代表(1)可能被取代的环状基团，或(2)可能被取代的氨基基团，或其药学上可接受的盐，以及制备上述化合物的方法和包含上述化合物作为有效成分的制药组合物。
• Aliphatic nitrogen - containing 5 - membered ring compound
  申请人：TANABE SEIYAKU CO., LTD.

  公开号：US20040229926A1

  公开（公告）日：2004-11-18

  The present invention is to provide an aliphatic nitrogen-containing 5-membered ring compound represented by the formula [I]: 1 wherein A represents —CH 2 — or —S—, R 1 represents hydrogen atom, a lower alkyl group, a hydroxy lower alkyl group or a lower-alkoxy lower alkyl group, X represents —N(R 3 )—, —O— or —CO—, where R 3 represents hydrogen atom or a lower alkyl group, and R 2 represents (1) a cyclic group which may be substituted, or (2) an amino group which may be substituted, or a pharmaceutically acceptable salt thereof, a method for preparing the above-mentioned compound and a pharmaceutical composition comprising the above-mentioned compound as an effective ingredient.

  本发明提供一种脂肪族含氮的五元环化合物，其化学式为[I]:1，其中A代表—CH2—或—S—，R1代表氢原子、低碳基、羟基低碳基或低烷氧基低碳基，X代表—N(R3)—、—O—或—CO—，其中R3代表氢原子或低碳基，而R2代表(1)可能被取代的环状基团，或(2)可能被取代的氨基基团，或其药学上可接受的盐，以及制备上述化合物的方法和包含上述化合物作为有效成分的制药组合物。
• 3-Heterocyclyl-4-Phenyl-Triazole Derivatives as Inhibitors of the Vasopressin Via Receptor
  申请人：Bryans S Justin

  公开号：US20070225333A1

  公开（公告）日：2007-09-27

  Compounds of formula (I): or a pharmaceutically acceptable derivative thereof, wherein R represents C 1-6 alkyl (optionally substituted by C 1-6 alkyloxy or Het) or C 1-6 alkyloxy; R 1 and R 2 independently represent hydrogen, halo or C 1-6 alkyl, ring A represents Het 1 ; X represents O or NR 3 ; R 3 represents hydrogen or C 1-6 alkyl; ring B represents a phenyl group or Het 2 , either of which may be optionally substituted with one or more groups selected from halo, CN, C 1-6 alkyloxy, CF 3 , C 1-6 alkyl, NH 2 and NO 2 ; Het and Het 1 independently represent a 5- or 6-membered saturated, partially unsaturated or aromatic heterocyclic group comprising either (a) 1 to 4 nitrogen atoms, (b) one oxygen or one sulphur atom or (c) 1 oxygen atom or 1 sulphur atoms and 1 or 2 nitrogen atoms are useful for treating anxiety, cardiovascular disease (including angina, atherosclerosis, hypertension, heart failure, edema, hypernatremia), dysmenorrhoea (primary and secondary), endometriosis, emesis (including motion sickness), intrauterine growth retardation, inflammation (including rheumatoid arthritis) mittlesmerchz, preclampsia, premature ejaculation, premature (preterm) labour and Raynaud's disease.

  化合物的结构式（I）或其药学上可接受的衍生物，其中R代表C1-6烷基（可选地被C1-6烷氧基或Het取代）或C1-6烷氧基；R1和R2独立地表示氢，卤素或C1-6烷基，环A表示Het1；X表示O或NR3；R3表示氢或C1-6烷基；环B表示苯基或Het2，其中任一环均可选地用一个或多个从卤素，CN，C1-6烷氧基，CF3，C1-6烷基，NH2和NO2中选择的基团取代；Het和Het1独立地表示一个5-或6-成员的饱和，部分不饱和或芳香族杂环基团，包括（a）1到4个氮原子，（b）一个氧原子或一个硫原子或（c）1个氧原子或1个硫原子和1或2个氮原子，用于治疗焦虑症，心血管疾病（包括心绞痛，动脉粥样硬化，高血压，心力衰竭，水肿，高钠血症），痛经（原发性和继发性），子宫内膜异位症，呕吐（包括晕动病），子宫内生长迟缓，炎症（包括风湿性关节炎），中间期痛，子痫前期，早泄，早产和雷诺病。
• ALIPHATIC NITROGENOUS FIVE-MEMBERED RING COMPOUNDS
  申请人：TANABE SEIYAKU CO., LTD.

  公开号：EP1325910A1

  公开（公告）日：2003-07-09

  The present invention is to provide an aliphatic nitrogen-containing 5-membered ring compound represented by the formula [I] :    wherein A represents -CH2- or -S-,    R1 represents hydrogen atom, a lower alkyl group, a hydroxy lower alkyl group or a lower alkoxy lower alkyl group,    X represents -N(R3)-, -O- or -CO-, where R3 represents hydrogen atom or a lower alkyl group, and    R2 represents (1) a cyclic group which may be substituted, or (2) an amino group which may be substituted, or a pharmaceutically acceptable salt thereof, a method for preparing the above-mentioned compound and a pharmaceutical composition comprising the above-mentioned compound as an effective ingredient.

  本发明旨在提供一种由式[I]代表的脂肪族含氮 5 元环化合物： 其中A代表-CH2-或-S-、 R1代表氢原子、低级烷基、羟基低级烷基或低级烷氧基低级烷基、 X代表-N(R3)-、-O-或-CO-，其中R3代表氢原子或低级烷基，R2代表(1)可被取代的环状基团，或(2)可被取代的氨基、 或其药学上可接受的盐、制备上述化合物的方法和包含上述化合物作为有效成分的药物组合物。
• US6849622B2
  申请人：——

  公开号：US6849622B2

  公开（公告）日：2005-02-01