1-Boc-3-氨甲基氮杂环丁烷 | 325775-44-8

• 物质功能分类: 化学试剂 - 有机试剂 - 亚氨、脒
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 氮杂环丁烷
• 中文名称: 1-Boc-3-氨甲基氮杂环丁烷
• 中文别名: 1-叔丁氧羰基-3-氨甲基氮杂环丁烷；1-Boc-3-(氨甲基)吖丁啶
• 英文名称: tert-butyl 3-(aminomethyl)azetidine-1-carboxylate
• 英文别名: 1-Boc-3-(aminomethyl)azetidine；3-(aminomethyl)azetidine-1-carboxylic acid tert-butyl ester；tert-butyl 3-(aminomethyl)-1-azetidinecarboxylate
• CAS: 325775-44-8
• 化学式: C₉H₁₈N₂O₂
• mdl: MFCD01861762
• 分子量: 186.254
• InChiKey: XSJPKMUFBHSIRA-UHFFFAOYSA-N

物化性质

• 沸点：
  260.6±13.0 °C(Predicted)
• 密度：
  1.0234 g/mL at 25 °C
• 闪点：
  >110 °C
• 稳定性/保质期：
  避免与氧化物和空气接触。

计算性质

• 辛醇/水分配系数(LogP)：
  0.2
• 重原子数：
  13
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.888
• 拓扑面积：
  55.6
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  C
• 安全说明：
  S26,S36/37/39
• 危险类别码：
  R36/37/38
• WGK Germany：
  1
• 海关编码：
  2933990090
• 危险性防范说明：
  P261,P301+P312,P302+P352,P304+P340,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  保存方法：密闭、阴凉、通风干燥处

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 1-Boc-3-(aminomethyl)azetidine
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H301: Toxic if swallowed
P301+P310: IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician

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Section 3. Composition/information on ingredients.
Ingredient name: 1-Boc-3-(aminomethyl)azetidine
CAS number: 325775-44-8

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Section 4. First aid measures
Immediately wash skin with copious amounts of water for at least 15 minutes while removing
Skin contact:
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.
Storage: Store in closed vessels, refrigerated.

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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
Not specified
Appearance:
Boiling point: No data
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C9H18N2O2
Molecular weight: 186.3

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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
UN Number: UN2810 Class: 6.1 Packing group: III
Proper shipping name: TOXIC, LIQUIDS, ORGANIC, N.O.S. OR TOXIC, LIQUIDS, ORGANIC, N.O.S. INHALA-
TION HAZARD, PACKING GROUP I, ZONE A OR B (1-Boc-3-(aminomethyl)azetidine)

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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：

  1-Boc-3-氨甲基氮杂环丁烷 在 盐酸 作用下， 以 乙醇 、 水 为溶剂， 以18 g的产率得到1-Boc-3-氨甲基氮杂环丁烷盐酸盐
  参考文献：
  名称：

  [EN] COMPOUNDS USEFUL FOR TREATING NEURODEGENERATIVE DISORDERS
  [FR] COMPOSÉS UTILES POUR LE TRAITEMENT DE MALADIES NEURODÉGÉNÉRATIVES

  摘要：

  本发明提供了用于治疗或减轻神经退行性疾病严重程度的化合物。本发明还提供了治疗或减轻这类疾病严重程度的方法，其中该方法包括向患者施用本发明的化合物或其组合物。该方法适用于治疗或减轻例如阿尔茨海默病等疾病的严重程度。

  公开号：

  WO2013036669A1
• 作为产物：
  描述：

  1-(叔丁氧基羰基)-3-(甲烷磺酰氧基)氮杂丁烷 在 镍 氨 、 氢气 作用下， 以 甲醇 、 二甲基亚砜 为溶剂， 20.0~130.0 ℃ 、4.05 MPa 条件下， 反应 51.5h， 生成 1-Boc-3-氨甲基氮杂环丁烷
  参考文献：
  名称：

  新型非肽氰胺类化合物，可有效和可逆地抑制人组织蛋白酶K和L。

  摘要：

  鉴定出含有1-氰基吡咯烷基环的化合物是组织蛋白酶K和L的有效抑制剂和可逆抑制剂。原始的铅化合物1抑制组织蛋白酶K和L的IC（50）值分别为0. 37和0.45M。通过取代喹啉部分的化合物1的修饰导致了N-（1-氰基-3-吡咯烷基）苯磺酰胺的合成（2）。发现化合物2是组织蛋白酶K和L的有效抑制剂，组织蛋白酶K的K（i）值为50 nM。用1-氰基氮杂环丁烷取代化合物2的1-氰基吡咯烷使抑制剂的效力提高了10 -折。效力的增加可能是由于该化合物对酶活性位点的硫醇盐的化学反应性增强。当在pH 7的谷胱甘肽存在下进行测定时，证明了这一点。0有利于GSH硫醇盐阴离子的形成。在这些测定条件下，由于在GSH硫醇盐和1-氰基氮杂环丁烷抑制剂之间形成了无活性的复合物，因此1-氰基氮杂环丁烷系列的效能丧失。1-氰基吡咯烷基抑制剂表现出时间依赖性抑制作用，这使我们能够确定与人组织蛋白酶K的缔合和解离速率常数。获得

  DOI：

  10.1021/jm0003440

文献信息

• [EN] BENZIMIDAZOLE DERIVATIVES AS BROMODOMAIN INHIBITORS<br/>[FR] DÉRIVÉS DE BENZIMIDAZOLE COMME INHIBITEURS DES BROMODOMAINES
  申请人：GLAXOSMITHKLINE IP DEV LTD

  公开号：WO2016146738A1

  公开（公告）日：2016-09-22

  Compounds of formula (I) and salts thereof: wherein R1, R2, R3, R4 are defined herein. Compounds of formula (I) and salts thereof have been found to inhibit the binding of the BET family of bromodomain proteins to, for example, acetylated lysine residues and thus may have use in therapy, for example in the treatment of autoimmune and inflammatory diseases, such as rheumatoid arthritis; and cancers.

  式（I）的化合物及其盐：其中R1、R2、R3、R4在此处定义。已发现式（I）的化合物及其盐能够抑制BET家族的溴结构域蛋白与例如乙酰化赖氨酸残基的结合，因此可能在治疗中发挥作用，例如在治疗自身免疫和炎症性疾病（如类风湿性关节炎）和癌症方面。
• [EN] PYRIMIDINE-2,4-DIAMINE DERIVATIVES AS KINASE INHIBITORS<br/>[FR] DÉRIVÉS DE PYRIMIDINE-2,4-DIAMINE EN TANT QU'INHIBITEURS DE KINASE
  申请人：CELLZOME LTD

  公开号：WO2013092854A1

  公开（公告）日：2013-06-27

  The present invention relates to compounds of formula (I) wherein X, R, Y0, T0A, T0B have the meaning as cited in the description and the claims. Said compounds are useful as JAK inhibitors for the treatment or prophylaxis of immunological, inflammatory, autoimmune, allergic disorders, and immuno logically-mediated diseases. The invention also relates to pharmaceutical compositions including said compoundsand their use as medicaments.

  本发明涉及式(I)的化合物，其中X、R、Y0、T0A、T0B的含义如描述和权利要求中所述。所述化合物可用作JAK抑制剂，用于治疗或预防免疫、炎症、自身免疫、过敏性疾病和免疫学介导的疾病。该发明还涉及包括所述化合物的药物组合物及其作为药物的用途。
• [EN] BENZIMIDAZOLE DERIVATIVES AS ITK INHIBITORS<br/>[FR] DÉRIVÉS DE BENZIMIDAZOLE EN TANT QU'INHIBITEURS D'ITK
  申请人：PRINCIPIA BIOPHARMA INC

  公开号：WO2014036016A1

  公开（公告）日：2014-03-06

  The present disclosure is directed to certain inhibitors of kinases such as ITK, BLK, BMX, BTK, JAK3, TEC, TXK, HER2 (ERBB2), or HER4 (ERBB4), in particular ITK, pharmaceutical compositions comprising such compounds, and method of treating diseases mediated by such kinases.

  本公开涉及特定激酶抑制剂，如ITK、BLK、BMX、BTK、JAK3、TEC、TXK、HER2（ERBB2）或HER4（ERBB4），特别是ITK，包括这些化合物的药物组合物，以及治疗由这些激酶介导的疾病的方法。
• FLAP MODULATORS
  申请人：JANSSEN PHARMACEUTICA NV

  公开号：US20150259357A1

  公开（公告）日：2015-09-17

  The present invention relates to compounds of Formula (I), or a form thereof, wherein ring A, R 1 , R 2 , R 3 , R 3 ′, L, W, and V are as defined herein, useful as FLAP modulators. The invention also relates to pharmaceutical compositions comprising compounds of Formula (I). Methods of making and using the compounds of Formula (I) are also within the scope of the invention

  本发明涉及式（I）的化合物，或其形式，其中环A，R1，R2，R3，R3'，L，W和V如本文所定义，可用作FLAP调节剂。该发明还涉及包含式（I）化合物的药物组合物。制备和使用式（I）化合物的方法也属于本发明的范围。
• [EN] BICYCLIC ARYL MONOBACTAM COMPOUNDS AND METHODS OF USE THEREOF FOR THE TREATMENT OF BACTERIAL INFECTIONS<br/>[FR] COMPOSÉS D'ARYLMONOBACTAME BICYCLIQUES ET LEURS MÉTHODES D'UTILISATION POUR LE TRAITEMENT DES INFECTIONS BACTÉRIENNES
  申请人：MERCK SHARP & DOHME

  公开号：WO2017155765A1

  公开（公告）日：2017-09-14

  The present invention relates to bicyclic aryl monobactam compounds of Formula (I), and pharmaceutically acceptable salts thereof, wherein A1, L, M, W, X, Y, Z, RX and Rz are as defined herein. The present invention also relates to compositions which comprise a bicyclic aryl monobactam compound of the invention or a pharmaceutically acceptable salt thereof, and a pharmaceutically acceptable carrier. The invention further relates to methods for treating a bacterial infection comprising administering to the patient a therapeutically effective amount of a compound of the invention, either alone or in combination with a therapeutically effective amount of one or more beta-lactamase inhibitor compounds.

  本发明涉及公式（I）的双环芳基单β内酰胺化合物及其药学上可接受的盐，其中A1、L、M、W、X、Y、Z、RX和Rz如本文所定义。本发明还涉及包含本发明的双环芳基单β内酰胺化合物或其药学上可接受的盐以及药学上可接受的载体的组合物。该发明还涉及治疗细菌感染的方法，包括向患者施用本发明化合物的治疗有效量，单独或与一种或多种β-内酰胺酶抑制剂化合物的治疗有效量结合使用。