(3-溴异噁唑-5-基)甲胺盐酸盐 | 90802-21-4

• 物质功能分类: 有机原料 - 氨基化合物
• 分子结构分类: 有机化合物 - 有机氮化合物
• 中文名称: (3-溴异噁唑-5-基)甲胺盐酸盐
• 中文别名: (3-溴异恶唑-5-基)甲胺盐酸盐
• 英文名称: 5-aminomethyl-3-bromoisoxazole hydrochloride
• 英文别名: C-(3-bromo-isoxazol-5-yl)-methylamine hydrochloride；(3-bromoisoxazol-5-yl)methanamine hydrochloride；3-bromo-5-aminomethylisoxazole hydrochloride；(3-Bromo-1,2-oxazol-5-yl)methylazanium;chloride；(3-bromo-1,2-oxazol-5-yl)methylazanium;chloride
• CAS: 90802-21-4
• 化学式: C₄H₅BrN₂O*ClH
• 分子量: 213.461
• InChiKey: DLEMWTVPLLIRRI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.32
• 重原子数：
  9
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  52
• 氢给体数：
  2
• 氢受体数：
  3

安全信息

• 海关编码：
  2934999090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  2-8°C，惰性气体

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: (3-Bromoisoxazol-5-yl)methylamine, HCl
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: (3-Bromoisoxazol-5-yl)methylamine, HCl
CAS number: 90802-21-4

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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: C4H5BrN2O.ClH
Molecular weight: 213.5

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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, hydrogen bromide.

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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：

  (3-溴异噁唑-5-基)甲胺盐酸盐 在 氢氧化钾 作用下， 以 甲醇 、 水 为溶剂， 反应 48.0h， 以68%的产率得到5-氨基甲基-3-甲氧基异恶唑盐酸盐
  参考文献：
  名称：

  通过1,3-偶极环加成反应方便地合成麝香酚

  摘要：

  从容易获得的二溴甲醛肟1开始，已经开发出一种简单且大规模的合成muscimol 7的方法。

  DOI：

  10.1016/s0040-4039(00)84748-6
• 作为产物：
  描述：

  N-[(3-bromo-1,2-oxazol-5-yl)methyl]-2,2-dichloroacetamide 在 氢溴酸 作用下， 反应 4.0h， 以80%的产率得到(3-溴异噁唑-5-基)甲胺盐酸盐
  参考文献：
  名称：

  通过1,3-偶极环加成反应方便地合成麝香酚

  摘要：

  从容易获得的二溴甲醛肟1开始，已经开发出一种简单且大规模的合成muscimol 7的方法。

  DOI：

  10.1016/s0040-4039(00)84748-6

文献信息

• [EN] AZAINDAZOLE COMPOUNDS AS CCR1 RECEPTOR ANTAGONISTS<br/>[FR] COMPOSÉS AZAINDAZOLE EN TANT QU'ANTAGONISTES DES RÉCEPTEURS CCR1
  申请人：BOEHRINGER INGELHEIM INT

  公开号：WO2010036632A1

  公开（公告）日：2010-04-01

  Disclosed are compounds of the formula (I), useful for treating a variety of diseases and disorders that are mediated or sustained through the activity of CCR1 including autoimmune diseases, such as rheumatoid arthritis and multiple sclerosis. Also disclosed are methods of making and methods of using same.

  公开的是化合物的公式（I），用于治疗通过CCR1活性介导或维持的多种疾病和疾病，包括自身免疫性疾病，如风湿性关节炎和多发性硬化症。还公开了制备方法和使用方法。
• Process for the preparation of 3,5-disubstituted isoxazoles
  申请人：Zambon S.p.A.

  公开号：US04772719A1

  公开（公告）日：1988-09-20

  A novel process for the preparation of 3-bromo- and 3-chloro-5-substituted isoxazoles is provided. Dibromo- or dichloro-formaldoxime is reacted with an excess of an 1-alkyne derivative of the formula R--C.tbd.CH where R is hydrogen, phenyl or 1-6 C alkyl optionally substituted by halogen, OH, OR', CHO, COR', COOR', CONH.sub.2, CONR'R" or NHCOR' where, in turn, R' and R", which may be the same or different, are a 1-6 C alkyl or haloalkyl, in the presence of (i) at least an equimolecular amount, with respect to the dibromo- or dichloro-formaldoxime, of an alkaline base selected from the class consisting of sodium and potassium carbonate and bicarbonate and (ii) an inert solvent in which the 1-alkyne is soluble at room temperature.

  提供了一种制备3-溴-和3-氯-5-取代异噁唑的新工艺。在（i）至少等摩尔量的碱性碳酸钠和碳酸氢钾的类别中选择碱性碱，与二溴甲酰肟或二氯甲酰肟一起，在惰性溶剂中，在室温下与化学式为R-C.tbd.CH的1-炔基衍生物的过量反应，其中R为氢，苯基或1-6 C烷基，可选地被卤素，OH，OR'，CHO，COR'，COOR'，CONH.sub.2，CONR'R"或NHCOR'取代，其中R'和R"可以相同或不同，是1-6 C烷基或卤代烷基。
• Azaindazole Compounds As CCR1 Receptor Antagonists
  申请人：COOK Brian Nicholas

  公开号：US20100093724A1

  公开（公告）日：2010-04-15

  Disclosed are compounds of the formula (I), useful for treating a variety of diseases and disorders that are mediated or sustained through the activity of CCR1 including autoimmune diseases, such as rheumatoid arthritis and multiple sclerosis. Also disclosed are methods of making and methods of using same.

  本发明涉及式(I)化合物，其可用于治疗多种疾病和障碍，这些疾病和障碍是通过CCR1的活性介导或维持的，包括自身免疫性疾病，如类风湿性关节炎和多发性硬化症。同时，本发明还涉及制备方法和使用方法。
• SUBSTITUTED PIPERIDINES CONTAINING A HETEROARYLAMIDE OR HETEROARYLPHENYL MOIETY
  申请人：Woodhead Steven John

  公开号：US20100120798A1

  公开（公告）日：2010-05-13

  The invention provides compounds of the formula (I) having PKA and PKB kinase inhibiting compounds of the formula (I): GP 1 J T 2 J N 4 R N H (I) or salts, solvates, tautomers or N-oxides thereof, wherein (1) GP is a group GP1: HET 2a a Q G (HNCO)f 7 (R)x N * (GP1) (2) GP is a group GP2: 10 (R)r O 2a a QG (CH2)w N V H N * (GP2) wherein HET is a monocyclic or bicyclic heterocyclic group containing up to 4 heteroatom ring members; the ring V is a monocyclic or bicyclic heteroaryl group of 5 to 10 ring members; and J1, J2, R4, R7, R10, Q2a, Ga, x, w and f are as defined in the claims

  本发明提供了公式（I）的化合物，它们具有PKA和PKB激酶抑制化合物的公式（I）：GP 1 J T 2 J N 4 R N H（I）或其盐，溶剂化物，互变异构体或N-氧化物，其中（1）GP是一个GP1组：HET 2a a Q G（HNCO）f 7（R）x N *（GP1）（2）GP是一个GP2组：10（R）r O 2a a QG（CH2）w N V H N *（GP2），其中HET是一个含有最多4个杂环环成员的单环或双环杂环基团；环V是5到10个环成员的单环或双环杂芳基基团；而J1，J2，R4，R7，R10，Q2a，Ga，x，w和f如权利要求所定义。
• Azaindazole compounds as CCR1 receptor antagonists
  申请人：Boehringer Ingelheim International GmbH

  公开号：US08163918B2

  公开（公告）日：2012-04-24

  Disclosed are compounds of the formula (I), useful for treating a variety of diseases and disorders that are mediated or sustained through the activity of CCR1 including autoimmune diseases, such as rheumatoid arthritis and multiple sclerosis. Also disclosed are intermediates thereof, and methods of making and methods of using same.

  公开了式(I)的化合物，可用于治疗多种通过CCR1活性介导或维持的疾病和障碍，包括自身免疫性疾病，如类风湿性关节炎和多发性硬化症。还公开了其中间体，以及制备和使用它们的方法。