N-苯甲基氮杂环丁烷-3-羧酸甲酯 | 103491-29-8

• 物质功能分类: 有机原料 - 羧酸类化合物及衍生物 - 羧酸酯及其衍生物
• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: N-苯甲基氮杂环丁烷-3-羧酸甲酯
• 英文名称: methyl 1-benzylazetidine-3-carboxylate
• CAS: 103491-29-8
• 化学式: C₁₂H₁₅NO₂
• 分子量: 205.257
• InChiKey: PUWRHWYGXKWOOK-UHFFFAOYSA-N

物化性质

• 沸点：
  273℃
• 密度：
  1.153
• 闪点：
  101℃

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  15
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  29.5
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 海关编码：
  2933990090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: Methyl 1-benzylazetidine-3-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: Methyl 1-benzylazetidine-3-carboxylate
CAS number: 103491-29-8

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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: C12H15NO2
Molecular weight: 205.3

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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：

  N-苯甲基氮杂环丁烷-3-羧酸甲酯 在 水 作用下， 以 水 为溶剂， 反应 0.67h， 以N-benzylazetidine-3-carboxylic acid (1), m.p.: 152°-154°, was obtained的产率得到1-苄基氮杂环丁烷-3-甲酸
  参考文献：
  名称：

  Azetidine-3-carboxylic acid derivatives

  摘要：

  这句话的中文翻译如下：新型酯类化合物N-苄基氮杂环丙氨酸甲酯及其用于制备相应的自由酸的方法，包括将N-苄基-3-氰基氮杂环丙烷与甲醇反应，并用热水水解所得的甲酯化合物。

  公开号：

  US04721793A1
• 作为产物：
  描述：

  1-苄基-3-氰基氮杂丁烷 在 硫酸 、 氨 作用下， 以 甲醇 为溶剂， 生成 N-苯甲基氮杂环丁烷-3-羧酸甲酯
  参考文献：
  名称：

  Azetidine-3-carboxylic acid derivatives

  摘要：

  小说酯，N-苄基氮杂环丙氨酸甲酯及其在制备相应的自由酸中的应用，其过程包括将N-苄基-3-氰基氮杂环丙烷与甲醇反应，并用热水水解所得的甲酯。

  公开号：

  US04721793A1

文献信息

• [EN] FUSED HETEROCYCLIC COMPOUNDS AS PROTEIN KINASE INHIBITORS<br/>[FR] COMPOSÉS HÉTÉROCYCLIQUES FUSIONNÉS EN TANT QU'INHIBITEURS DE PROTÉINE KINASE
  申请人：GUO YUNHANG

  公开号：WO2014173289A1

  公开（公告）日：2014-10-30

  The invention is fused heterocyclic compounds of formula (I), and salts thereof, compositions thereof, and methods of use therefor. In particular, disclosed herein are certain fused heterocyclic compounds that can be useful for inhibiting protein kinase, including Bruton's tyrosine kinase (Btk), and for treating disorders mediated thereby.

  该发明涉及式(I)的融合杂环化合物及其盐、组合物以及使用方法。具体地，在此披露了某些融合杂环化合物，可用于抑制蛋白激酶，包括布鲁顿酪氨酸激酶（Btk），并用于治疗由此介导的疾病。
• FUSED HETEROCYCLIC COMPOUNDS AS PROTEIN KINASE INHIBITORS
  申请人：BeiGene, Ltd.

  公开号：US20170073349A1

  公开（公告）日：2017-03-16

  The invention is fused heterocyclic compounds of formula (I), and salts thereof, compositions thereof, and methods of use therefor. In particular, disclosed herein are certain fused heterocyclic compounds that can be useful for inhibiting protein kinase, including Bruton's tyrosine kinase (Btk), and for treating disorders mediated thereby.

  本发明涉及公式（I）的融合杂环化合物及其盐、组合物和使用方法。特别地，本文披露了某些融合杂环化合物，可以用于抑制蛋白激酶，包括布鲁顿酪氨酸激酶（Btk），并用于治疗由其介导的疾病。
• AMINOARYL OXAZOLIDINONE N-OXIDES
  申请人：——

  公开号：US20020177707A1

  公开（公告）日：2002-11-28

  The present invention provides for aminoaryl oxazolidinone N-oxide compounds of Formula I 1 wherein the variables are as defined herein. These compounds are exceedingly water soluble which is useful in preparing pharmaceutical formulations of these compounds. They are also rapidly converted back to the parent amines in vivo, making them useful as prodrugs of the parent amines. They are effective against a number of human and veterinary pathogens, including gram-positive aerobic bacteria such as multiply-resistant staphylococci, streptococci and enterococci as well as anaerobic organisms, such as Bacteroides spp. and Clostridia spp. species, and acid-fast organisms such as Mycobacterium tuberculosis, Mycobacterium avium and Mycobacterium spp., and in organisms such as Mycoplasma spp.

  本发明提供了公式I1中的氨基芳基噁唑啉酮N-氧化物化合物，其中变量如定义所述。这些化合物在水中极易溶解，这对于制备这些化合物的药物配方非常有用。它们也能够在体内迅速转化为原始胺类化合物，这使它们成为原始胺类化合物的前药。它们对许多人类和兽医病原体具有有效作用，包括革兰氏阳性的需氧菌，如耐多种抗生素的葡萄球菌、链球菌和肠球菌，以及厌氧菌，如拟杆菌属和梭菌属物种，和酸性快速生长菌，如结核分枝杆菌、埃及分枝杆菌和分枝杆菌属，以及支原体属等微生物。
• Aminoaryl Oxazolidinone N-oxides
  申请人：——

  公开号：US20010051722A1

  公开（公告）日：2001-12-13

  The present invention provides for aminoaryl oxazolidinone N-oxide compounds of Formula I 1 wherein the variables are as defined herein. These compounds are exceedingly water soluble which is useful in preparing pharmaceutical formulations of these compounds. They are also rapidly converted back to the parent amines in vivo, making them useful as prodrugs of the parent amines. They are effective against a number of human and veterinary pathogens, including gram-positive aerobic bacteria such as multiply-resistant staphylococci, streptococci and enterococci as well as anaerobic organisms, such as Bacteroides spp. and Clostridia spp. species, and acid-fast organisms such as Mycobacterium tuberculosis, Mycobacterium avium and Mycobacterium spp., and in organisms such as Mycoplasma spp.

  本发明提供了一种式为I1的氨基芳基噁唑啉酮N-氧化物化合物，其中变量的定义如本文所述。这些化合物在水中极易溶解，这对于制备这些化合物的药物配方非常有用。它们在体内也能迅速转化回母体胺，因此可作为母体胺的前药物使用。它们对许多人类和兽医病原体具有有效作用，包括革兰氏阳性的需氧菌，如多重耐药葡萄球菌、链球菌和肠球菌，以及厌氧菌，如Bacteroides spp.和Clostridia spp.菌种，以及抗酸菌，如结核分枝杆菌、埃及分枝杆菌和分枝杆菌属，以及支原体属等生物。
• Aminoaryl oxazolidinone N-oxides
  申请人：——

  公开号：US20020107402A1

  公开（公告）日：2002-08-08

  The present invention provides for aminoaryl oxazolidinone N-oxide compounds of Formula I 1 wherein the variables are as defined herein. These compounds are exceedingly water soluble which is useful in preparing pharmaceutical formulations of these compounds. They are also rapidly converted back to the parent amines in vivo, making them useful as prodrugs of the parent amines. They are effective against a number of human and veterinary pathogens, including gram-positive aerobic bacteria such as multiply-resistant staphylococci, streptococci and enterococci as well as anaerobic organisms, such as Bacteroides spp. and Clostridia spp. species, and acid-fast organisms such as Mycobacterium tuberculosis, Mycobacterium avium and Mycobacterium spp., and in organisms such as Mycoplasma spp.

  本发明提供了一种公式I1的氨基芳基噁唑烷N-氧化物化合物，其中变量如此处所定义。这些化合物在水中极易溶解，可用于制备这些化合物的制药配方。它们在体内也能迅速转化为母体胺类化合物，因此可用作母体胺类化合物的前药。它们对许多人类和兽医病原体具有有效作用，包括革兰氏阳性的需氧菌，如多重耐药葡萄球菌、链球菌和肠球菌，以及厌氧菌，如Bacteroides spp.和Clostridia spp.物种，还有抗酸菌，如结核分枝杆菌、非结核分枝杆菌和分枝杆菌属，以及支原体属等。