4-氨基-4-氰基-哌啶-1-羧酸叔丁酯 | 331281-25-5

• 物质功能分类: 医药中间体 - 杂环化合物 - 吡啶类化合物
• 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-氨基-4-氰基-哌啶-1-羧酸叔丁酯
• 中文别名: 叔丁基4-氨基-4-氰基四氢-1(2H)-吡啶甲酸酯
• 英文名称: tert-butyl 4-amino-4-cyanopiperidine-1-carboxylate
• 英文别名: 4-amino-4-cyano-piperidine-1-carboxylic acid tert-butyl ester
• CAS: 331281-25-5
• 化学式: C₁₁H₁₉N₃O₂
• mdl: MFCD08234564
• 分子量: 225.291
• InChiKey: ZDAOYEIIJSEFSW-UHFFFAOYSA-N

物化性质

• 沸点：
  352.9±42.0 °C(Predicted)
• 密度：
  1.12±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.3
• 重原子数：
  16
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.82
• 拓扑面积：
  79.4
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 危险等级：
  IRRITANT
• 海关编码：
  2933399090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  应存储在2-8°C的环境中，并置于惰性气体中避光保存。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: tert-Butyl 4-amino-4-cyanopiperidine-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-amino-4-cyanopiperidine-1-carboxylate
CAS number: 331281-25-5

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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: C11H19N3O2
Molecular weight: 225.3

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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：

  4-氨基-4-氰基-哌啶-1-羧酸叔丁酯 在 吡啶 、 氢气 作用下， 以 乙醇 为溶剂， 反应 124.0h， 生成 4-aminomethyl-4-(2,2,2-trifluoroacetylamino)piperidine-1-carboxylic acid tert-butyl ester
  参考文献：
  名称：

  Compositions for Treatment of Cystic Fibrosis and Other Chronic Diseases

  摘要：

  本发明涉及含有上皮钠通道活性抑制剂与至少一种ABC转运蛋白调节剂化合物（A式、B式、C式或D式）的药物组合物。该发明还涉及这些药物配方，以及使用这些组合物治疗CFTR介导的疾病，特别是囊性纤维化的方法。

  公开号：

  US20150231142A1
• 作为产物：
  描述：

  N-叔丁氧羰基-4-哌啶酮 在 NaCN 、 ammonium chloride 、 氨 作用下， 以 甲醇 、 二氯甲烷 为溶剂， 生成 4-氨基-4-氰基-哌啶-1-羧酸叔丁酯
  参考文献：
  名称：

  Compounds useful as reversible inhibitors of cysteine proteases

  摘要：

  揭示了新型的cathepsin S、K、F、L和B可逆抑制化合物的化学式(I)、(II)、(Ia)和(Ib)，进一步在此处进行了定义。这些化合物可用于治疗自身免疫性疾病。还公开了制备这种新型化合物的方法。

  公开号：

  US20020058809A1

文献信息

• COMPOSITIONS FOR TREATMENT OF CYSTIC FIBROSIS AND OTHER CHRONIC DISEASES
  申请人：Van Goor Fredrick F.

  公开号：US20110098311A1

  公开（公告）日：2011-04-28

  The present invention relates to pharmaceutical compositions comprising an inhibitor of epithelial sodium channel activity in combination with at least one ABC Transporter modulator compound of Formula A, Formula B, Formula C, or Formula D. The invention also relates to pharmaceutical formulations thereof, and to methods of using such compositions in the treatment of CFTR mediated diseases, particularly cystic fibrosis using the pharmaceutical combination compositions.

  本发明涉及包含上皮钠通道活性抑制剂与至少一种ABC转运蛋白调节剂化合物（A式、B式、C式或D式）的药物组合物。该发明还涉及这些药物配方，以及使用这些组合物治疗CFTR介导的疾病，特别是囊性纤维化的方法。
• Calcitonin gene related peptide receptor antagonists
  申请人：——

  公开号：US20040204397A1

  公开（公告）日：2004-10-14

  The present invention relates to compounds of Formula (I) 1 as antagonists of calcitonin gene-related peptide receptors (“CGRP-receptor”), pharmaceutical compositions comprising them, methods for identifying them, methods of treatment using them and their use in therapy for treatment of neurogenic vasodilation, neurogenic inflammation, migraine and other headaches, thermal injury, circulatory shock, flushing associated with menopause, airway inflammatory diseases, such as asthma and chronic obstructive pulmonary disease (COPD), and other conditions the treatment of which can be effected by the antagonism of CGRP-receptors.

  本发明涉及式（I）的化合物作为降钙素基因相关肽受体（“CGRP受体”）拮抗剂，包括它们的药物组合物，用于识别它们的方法，使用它们进行治疗的方法，以及它们在治疗神经源性血管舒张、神经源性炎症、偏头痛和其他头痛、热损伤、循环休克、与绝经相关的潮红、气道炎症性疾病（如哮喘和慢性阻塞性肺病（COPD））以及其他可以通过拮抗CGRP受体来治疗的疾病的治疗中的用途。
• [EN] SHP2 PHOSPHATASE INHIBITORS AND METHODS OF USE THEREOF<br/>[FR] INHIBITEURS DE PHOSPHATASE SHP2 ET LEURS PROCÉDÉS D'UTILISATION
  申请人：RELAY THERAPEUTICS INC

  公开号：WO2018057884A1

  公开（公告）日：2018-03-29

  The present invention relates to novel compounds and pharmaceutical compositions thereof, and methods for inhibiting the activity of SHP2 phosphatase with the compounds and compositions of the invention. The present invention further relates to, but is not limited to, methods for suppressing tumor cell growth, ameliorating the pathogenesis of systemic lupus erythematosus, and the treatment of various other disorders, including Noonan syndrome, diabetes, neutropenia, neuroblastoma, melanoma, juvenile leukemia, juvenile myelomonocytic leukemia, chronic myelomonocytic leukemia, acute myeloid leukemia, and other cancers associated with SHP2 deregulation with the compounds and compositions of the invention, alone or in combination with other treatments. Other cancers associated with SHP2 deregulation include HER2-positive breast cancer, triple-negative breast cancer, ductal carcinoma of the breast, invasive ductal carcinoma of the breast, non-small cell lung cancer, esophageal cancer, gastric cancer, squamous-cell carcinoma of the head and neck (SCCHN), and colon cancer.

  本发明涉及新颖化合物及其药物组合物，以及利用该发明的化合物和组合物抑制SHP2磷酸酶活性的方法。本发明还涉及但不限于抑制肿瘤细胞生长的方法，改善系统性红斑狼疮的发病机制，以及利用本发明的化合物和组合物治疗包括努南综合征、糖尿病、中性粒细胞减少症、神经母细胞瘤、黑色素瘤、儿童白血病、儿童单核细胞白血病、慢性单核细胞白血病、急性髓系白血病等各种其他疾病的方法，单独或与其他治疗方法结合使用。与SHP2失调相关的其他癌症包括HER2阳性乳腺癌、三阴性乳腺癌、乳腺导管癌、浸润性乳腺导管癌、非小细胞肺癌、食管癌、胃癌、头颈部鳞状细胞癌和结肠癌。
• [EN] CALCITONIN GENE RELATED PEPTIDE RECEPTOR ANTAGONISTS<br/>[FR] ANTAGONISTES DES RECEPTEURS DU PEPTIDE RELIE AU GENE DE LA CALCITONINE
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2003104236A1

  公开（公告）日：2003-12-18

  The presnt invention relates to compounds of Formula (I), as antagonists of calcitonin gene-related peptide receptors ("CGRP-receptor"), pharmaceutical compositions comprising them, methods for identifying them, methods of treatment using them and their use in therapy for treatment of neurogenic vasodilation, neurogenic inflammation, migraine and other headaches, thermal injury, circulatory shock, flushing associated with menopause, airway inflammatory diseases, such as asthma and chronic obstructive pulmonary disease (COPD), and other conditions the treatment of which can be effected by the antagonism of CGRP-receptors.

  本发明涉及化合物的公式（I），作为降钙素基因相关肽受体（“CGRP受体”）的拮抗剂，包括它们的药物组合物，识别它们的方法，使用它们的治疗方法以及它们在治疗神经源性血管舒张、神经源性炎症、偏头痛和其他头痛、热损伤、循环性休克、与绝经相关的潮红、气道炎症性疾病（如哮喘和慢性阻塞性肺病（COPD））以及其他可以通过拮抗CGRP受体来治疗的疾病的用途。
• 4,4-DISUBSTITUTED PIPERIDINE DERIVATIVES
  申请人：Christ Andreas D.

  公开号：US20080293756A1

  公开（公告）日：2008-11-27

  This invention relates to 4,4-disubstituted piperidine derivatives of the formula wherein A and R 1 to R 5 are as defined in the specification, and pharmaceutically acceptable salts thereof. The invention further relates to pharmaceutical compositions containing such compounds, to a process for their preparation and to their use for the treatment and/or prevention of diseases which are associated with the modulation of SST receptors subtype 5.

  这项发明涉及公式 的4,4-二取代哌啶衍生物，其中A和R1至R5如规范中所定义，并其药学上可接受的盐。该发明还涉及含有这种化合物的药物组合物，以及用于制备它们的方法和它们用于治疗和/或预防与调节SST受体亚型5相关的疾病的用途。