4,5,6,7-四氢苯并[D]异恶唑-3-胺 | 1004-64-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 亚胺内酰胺
• 中文名称: 4,5,6,7-四氢苯并[D]异恶唑-3-胺
• 英文名称: 3-Amino-tetramethylen-isoxazol
• 英文别名: 4,5,6,7-tetrahydro-benzo[d]isoxazol-3-ylamine；4,5,6,7-Tetrahydro-1,2-benzoxazol-3-amine
• CAS: 1004-64-4
• 化学式: C₇H₁₀N₂O
• mdl: MFCD19205004
• 分子量: 138.169
• InChiKey: YTMJNWHCBGFYPZ-UHFFFAOYSA-N

物化性质

• 熔点：
  139 °C(Solv: water (7732-18-5))
• 沸点：
  316.3±42.0 °C(Predicted)
• 密度：
  1.206±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  10
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.571
• 拓扑面积：
  52
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 海关编码：
  2934999090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 1,2-Benzisoxazol-3-amine, 4,5,6,7-tetrahydro-
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: 1,2-Benzisoxazol-3-amine, 4,5,6,7-tetrahydro-
CAS number: 1004-64-4

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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, under −20◦C.
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: C7H10N2O
Molecular weight: 138.2

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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：

  邻甲基苯乙酰氯 、 4,5,6,7-四氢苯并[D]异恶唑-3-胺 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 生成 N-(4,5,6,7-tetrahydrobenzo[d]isoxazol-3-yl)-2-o-tolylacetamide
  参考文献：
  名称：

  TETRAHYDROBENZOISOXAZOLE AND TETRAHYDROINDAZOLE DERIVATIVES AS MODULATORS OF THE MITOTIC MOTOR PROTEIN

  摘要：

  公式（I）中A1，A2，R1，X1，X2，X3，Y，R2，Cy和n具有权利要求1中所示的含义的化合物，可以用于治疗肿瘤等疾病。

  公开号：

  US20100022530A1
• 作为产物：
  描述：

  2-氧代环己烷甲腈 在 盐酸羟胺 、 溶剂黄146 作用下， 反应 15.0h， 生成 4,5,6,7-四氢苯并[D]异恶唑-3-胺
  参考文献：
  名称：

  TETRAHYDROBENZOISOXAZOLE AND TETRAHYDROINDAZOLE DERIVATIVES AS MODULATORS OF THE MITOTIC MOTOR PROTEIN

  摘要：

  公式（I）中A1，A2，R1，X1，X2，X3，Y，R2，Cy和n具有权利要求1中所示的含义的化合物，可以用于治疗肿瘤等疾病。

  公开号：

  US20100022530A1

文献信息

• [EN] NEW COMPOUNDS AND METHODS<br/>[FR] NOUVEAUX COMPOSÉS ET PROCÉDÉS
  申请人：BENEVOLENTAI BIO LTD

  公开号：WO2020260871A1

  公开（公告）日：2020-12-30

  The present invention relates to compounds of Formula (I) or a pharmaceutically acceptable salt, solvate, hydrate, tautomer, optical isomer, N-oxide, and/or prodrug thereof. The present invention also relates to pharmaceutical compositions comprising the compounds of the invention, and to their use in the treatment or prevention of medical conditions in which inhibition of c-ABL is beneficial. (I)

  本发明涉及式(I)的化合物或其药用可接受的盐、溶剂化合物、水合物、互变异构体、光学异构体、N-氧化物和/或前药。本发明还涉及包括本发明化合物的药物组合物，以及它们在治疗或预防抑制c-ABL有益的医疗状况中的使用。
• Translating Planar Heterocycles into Three‐Dimensional Analogs by Photoinduced Hydrocarboxylation**
  作者：Myriam Mikhael、Sara N. Alektiar、Charles S. Yeung、Zachary K. Wickens

  DOI：10.1002/anie.202303264

  日期：2023.7.24

  We report a new strategy that translates indoles and related heterocycles into diverse 3D analogs by dearomative hydrocarboxylation. The transformation is highly chemoselective, broad in scope, operationally simple, and readily amenable to high-throughput experimentation (HTE).

  我们报告了一种新策略，通过脱芳烃加氢羧化将吲哚和相关杂环化合物转化为多种 3D 类似物。该转化具有高度化学选择性、范围广泛、操作简单且易于进行高通量实验（HTE）。
• [DE] TETRAHYDROBENZOISOXAZOLE- UND TETRAHYDROINDAZOLE-DERIVATE ALS MODULATOREN DER MITOTISCHE MOTOR-PROTEIN<br/>[EN] TETRAHYDROBENZOISOXAZOLE - AND TETRAHYDROINDAZOLE DERIVATIVES AS MODULATORS OF THE MITOTIC MOTOR PROTEIN<br/>[FR] TÉTRAHYDROBENZO-ISOXAZOLE ET DÉRIVÉ DE TÉTRAHYDRO-INDAZOLE COMME MODULATEURS DE LA PROTÉINE MOTEUR MITOTIQUE
  申请人：MERCK PATENT GMBH

  公开号：WO2008080455A1

  公开（公告）日：2008-07-10

  [EN] Compounds of Formula (I), in which A¹, A², R¹, X¹, X², X^3, Y, R², Cy, and n have the meanings set forth in claim 1, can be used, among other things, for the treatment of tumors.
  [FR] L'invention concerne des composés de formule (I) dans laquelle A¹, A², R¹, X¹, X², X^3, Y, R², Cy et n ont les significations indiquées à la revendication 1, pouvant être utilisés entre autre pour le traitement de tumeurs.
  [DE] Verbindungen der Formel (I) worin A¹, A², R¹, X¹, X², X^3, Y, R², Cy und n in Anspruch 1 angegebenen Bedeutungen haben, können u.a. zur Behandlung von Tumoren eingesetzt werden.
• TETRAHYDROBENZOISOXAZOLE AND TETRAHYDROINDAZOLE DERIVATIVES AS MODULATORS OF THE MITOTIC MOTOR PROTEIN
  申请人：Schiemann Kai

  公开号：US20100022530A1

  公开（公告）日：2010-01-28

  Compounds of the formula (I) in which A 1 , A 2 , R 1 , X 1 , X 2 , X 3 , Y, R 2 , Cy and n have meanings indicated in claim 1 , can be employed, inter alia, for the treatment of tumours.

  公式（I）中A1，A2，R1，X1，X2，X3，Y，R2，Cy和n具有权利要求1中所示的含义的化合物，可以用于治疗肿瘤等疾病。