3-羟甲基异唑 | 89102-73-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 3-羟甲基异唑
• 中文别名: 异恶唑-3-甲醇；3-羟甲基异噁唑
• 英文名称: 3-hydroxymethyl isoxazole
• 英文别名: (1,2-oxazol-3-yl)methanol；3-hydroxymethylisoxazole；isoxazol-3-ylmethanol；isoxazole-3-methanol；hydroxymethylisoxazole；isoxazol-3-yl-methanol；3-Isoxazolemethanol；1,2-oxazol-3-ylmethanol
• CAS: 89102-73-8
• 化学式: C₄H₅NO₂
• mdl: MFCD07778413
• 分子量: 99.0892
• InChiKey: GBCAGXLDCTZCCT-UHFFFAOYSA-N

物化性质

• 沸点：
  240.0±15.0 °C(Predicted)
• 密度：
  1.250±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.5
• 重原子数：
  7
• 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：
  46.3
• 氢给体数：
  1
• 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

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 3-Isoxazolemethanol
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-Isoxazolemethanol
CAS number: 89102-73-8

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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.
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
Appearance: Not specified
Boiling point: No data
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C4H5NO2
Molecular weight: 99.1

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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：

  3-羟甲基异唑 在 三苯基膦 作用下， 以 四氯化碳 为溶剂， 生成 3-(氯甲基)异恶唑
  参考文献：
  名称：

  Antibacterial monic acid derivatives

  摘要：

  式(I)的化合物 其中R是一个基团 R.sup.1是氢、苯基、C.sub.1-20烷基、C.sub.2-8烯基或C.sub.2-8炔基，每个基团可能被取代；或C.sub.3-7环烷基，X是一个二价基团--Y--C.dbd.C--，Y是氧或硫，具有抗菌和/或抗支原体活性。

  公开号：

  US04812470A1
• 作为产物：
  描述：

  丙炔酸乙酯 在 sodium hydroxide 、 盐酸羟胺 、 盐酸 作用下， 以 乙醇 、 水 为溶剂， 反应 48.0h， 以35%的产率得到3-羟甲基异唑
  参考文献：
  名称：

  SUBSTITUTED ISOXAZOLES AND THE USE THEREOF AS ANTIBIOTICS

  摘要：

  公开号：

  EP1437349B9

文献信息

• AMINE COMPOUND FOR INHIBITING SSAO / VAP-1 AND USE THEREOF
  申请人：SUNSHINE LAKE PHARMA CO., LTD.

  公开号：US20200377461A1

  公开（公告）日：2020-12-03

  An amine compound serving as a semicarbazide-sensitive amine oxidase (SSAO) and/or vascular adhesion protein-1 (VAP-1) inhibitor, a pharmaceutical composition, and an application thereof in medicines that can be used for treating inflammation and/or inflammation related diseases, diabetes and/or a disease related diabetes, psychiatric disorder, ischemic disease, vascular disease, fibrosis, or tissue transplant rejection.

  一种氨基化合物，用作半羧酸敏感性氨基氧化酶（SSAO）和/或血管粘附蛋白-1（VAP-1）抑制剂，一种药物组合物，以及其在药物中的应用，可用于治疗炎症和/或与炎症相关的疾病，糖尿病和/或与糖尿病相关的疾病，精神障碍，缺血性疾病，血管疾病，纤维化或组织移植排斥。
• [EN] INHIBITORS OF TRPC6<br/>[FR] INHIBITEURS DE TRPC6
  申请人：BOEHRINGER INGELHEIM INT

  公开号：WO2019161010A1

  公开（公告）日：2019-08-22

  The present invention relates to polycyclic compounds of formula (I) and pharmaceutically acceptable salts thereof, wherein R1 to R4, R7 to R10, Y and A are as defined herein. The invention also relates to pharmaceutical compositions comprising these compounds, methods of using these compounds in the treatment of various diseases and disorders, processes for preparing these compounds and intermediates useful in these processes.

  本发明涉及公式(I)的多环化合物及其药用盐，其中R1至R4，R7至R10，Y和A如本文所定义。该发明还涉及包含这些化合物的药物组合物，使用这些化合物治疗各种疾病和疾病的方法，制备这些化合物的方法以及在这些过程中有用的中间体。
• [EN] PYRIDINYL DERIVATIVES, PHARMACEUTICAL COMPOSITIONS AND USES THEREOF AS AOC3 INHIBITORS<br/>[FR] DÉRIVÉS DE PYRIDINYLE, COMPOSITIONS PHARMACEUTIQUES ET UTILISATIONS DE CEUX-CI EN TANT QU'INHIBITEURS D'AOC3
  申请人：BOEHRINGER INGELHEIM INT

  公开号：WO2017194453A1

  公开（公告）日：2017-11-16

  The invention relates to new pyridinyl derivatives of the formula (I) wherein R1 and A are as defined in the description and claims, to their use as medicaments, to methods for their therapeutic use and to pharmaceutical compositions containing them.

  该发明涉及公式（I）中的新吡啶基衍生物，其中R1和A如描述和索赔中所定义，其用作药物，用于其治疗用途的方法以及含有它们的药物组合物。
• New triazole antifungal agents derived from mercaptomethylisoxazoles
  作者：M. Moreno-Mañas、Y. Arredondo、R. Pleixats、M. Teixidó、M. M. Raga、C. Palacín、J. M. Castelló、J. A. Ortiz

  DOI：10.1002/jhet.5570290631

  日期：1992.10

  Several new triazole antifungal agents derived from mercaptomethylisoxazoles of general structure 2(2,4-dihalogenophenyl)-3-((X-isoxazolyl)methylthio)-(1,2,4-triazol-1-yl)-2-propanol, as well as some selected sulfoxides and sulfones derived thereof, have been synthesized and tested for antifungal activity. Some of these compounds showed good activity against yeasts and dermatophytes.

  衍生自具有一般结构2（2,4-二卤代苯基）-3-（（X-异恶唑基）甲硫基）-（1,2,4-三唑-1-基）-2-丙醇的巯基甲基异恶唑的几种新型三唑抗真菌剂以及一些衍生的亚砜和砜已经合成并测试了抗真菌活性。这些化合物中的一些对酵母和皮肤真菌显示出良好的活性。
• THAILANSTATIN ANALOGS
  申请人：pH Pharma Co., Ltd.

  公开号：US20190084996A1

  公开（公告）日：2019-03-21

  The invention provides novel cytotoxic compounds and cytotoxic conjugates comprising these cytotoxic compounds and cell-binding agents. More specifically, this invention relates to novel thailanstatin A analogs, useful as cytotoxic small molecule toxins in antibody-drug conjugates (ADCs). The present invention further relates to compositions including these cytotoxic compounds and ADCs, and methods for using these toxins and ADCs to treat pathological conditions including cancer.

  该发明提供了新型细胞毒化合物和包含这些细胞毒化合物和细胞结合剂的细胞毒结合物。更具体地，本发明涉及新型的thailanstatin A类似物，可用作抗体药物结合物中的细胞毒小分子毒素。本发明还涉及包括这些细胞毒化合物和ADCs的组合物，以及使用这些毒素和ADCs治疗包括癌症在内的病理状况的方法。