(1,3-二甲基-5-羟甲基-1H-吡唑 | 57012-20-1

• 物质功能分类: 有机原料 - 杂环化合物
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: (1,3-二甲基-5-羟甲基-1H-吡唑
• 中文别名: 1,3-二甲基-5-羟甲基-1H-吡唑；1,3-二甲基-1H-吡唑-5-甲醇；(1,3-二甲基-1H-吡唑-5-基)甲醇
• 英文名称: (1,3-dimethyl-1H-pyrazol-5-yl)methanol
• 英文别名: (2,5-dimethylpyrazol-3-yl)methanol
• CAS: 57012-20-1
• 化学式: C₆H₁₀N₂O
• mdl: MFCD02682037
• 分子量: 126.158
• InChiKey: GUJDKMVLHCJODO-UHFFFAOYSA-N

物化性质

• 沸点：
  117-118°C 0,8mm
• 密度：
  1.13±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.2
• 重原子数：
  9
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  38
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 危险品标志：
  Xi
• 危险类别码：
  R36/37/38
• 海关编码：
  2933199090
• 安全说明：
  S26,S36/37/39
• 危险性防范说明：
  P280,P305+P351+P338
• 危险性描述：
  H302

SDS

Name:	(1 3-Dimethyl-1H-pyrazol-5-yl)methanol 97% Material Safety Data Sheet
Synonym:	None
CAS:	57012-20-1

Section 1 - Chemical Product MSDS Name:(1 3-Dimethyl-1H-pyrazol-5-yl)methanol 97% Material Safety Data Sheet
Synonym:None

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
57012-20-1	(1,3-Dimethyl-1H-pyrazol-5-yl)methanol	97	unlisted

Hazard Symbols: XI
Risk Phrases: 36/37/38

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
Causes respiratory tract irritation. May be harmful if inhaled.
Chronic:
Not available.

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Section 4 - FIRST AID MEASURES
Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Get medical aid. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:
Treat symptomatically and supportively.

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Section 5 - FIRE FIGHTING MEASURES
General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container.

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Section 7 - HANDLING and STORAGE
Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 57012-20-1: Personal Protective Equipment Eyes: Not available.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Liquid
Color: Not available.
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 117 - 118 deg C @ 0,8 mmHg
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C6H10N2O
Molecular Weight: 126.16

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Oxidizing agents, acids.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 57012-20-1 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
(1,3-Dimethyl-1H-pyrazol-5-yl)methanol - Not listed by ACGIH, IARC, or NTP.

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Section 12 - ECOLOGICAL INFORMATION

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Section 13 - DISPOSAL CONSIDERATIONS
Dispose of in a manner consistent with federal, state, and local regulations.

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Section 14 - TRANSPORT INFORMATION

IATA
No information available.
IMO
No information available.
RID/ADR
No information available.

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 57012-20-1: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 57012-20-1 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 57012-20-1 is not listed on the TSCA inventory.
It is for research and development use only.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  (1,3-二甲基-5-羟甲基-1H-吡唑 在 palladium on activated charcoal 草酰氯 、 盐酸羟胺 、 氢气 、 potassium carbonate 、 溶剂黄146 、 二甲基亚砜 、 三乙胺 作用下， 以 甲醇 、 二氯甲烷 为溶剂， 生成 1,3-二甲基-1H-吡唑-5-甲胺
  参考文献：
  名称：

  [EN] SUBSTITUTED SULFONIC ACID AMIDE COMPOUNDS
  [FR] COMPOSÉS AMIDES D'ACIDE SULFONIQUE SUBSTITUÉS

  摘要：

  公开号：

  WO2009101082A9
• 作为产物：
  描述：

  1,3-二甲基-1H-吡唑-5-甲酸乙酯 在 lithium aluminium tetrahydride 作用下， 以 四氢呋喃 为溶剂， 反应 3.0h， 以55%的产率得到(1,3-二甲基-5-羟甲基-1H-吡唑
  参考文献：
  名称：

  一系列具有高亲和力和选择性的MCL-1抑制剂的结构指导设计

  摘要：

  髓样细胞白血病1（MCL-1）是一种BCL-2家族蛋白，与多种肿瘤类型的进展和生存有关。在本文中，我们报告了一系列MCL-1抑制剂，这些抑制剂源于高通量筛选（HTS）命中并通过结构指导设计的迭代循环进行。该系列的先进化合物对MCL-1表现出亚纳摩尔亲和力，并且与其他BCL-2家族蛋白以及多种激酶和GPCR相比具有出色的选择性。在依赖MCL-1的人类肿瘤细胞系中，化合物30b的施用迅速诱导胱天蛋白酶激活，并伴有细胞活力的丧失。因此，本文所述的小分子包含用于研究MCL-1生物学的有效工具。

  DOI：

  10.1021/jm501258m

文献信息

• [EN] NEW THIENOPYRIMIDINE DERIVATIVES, A PROCESS FOR THEIR PREPARATION AND PHARMACEUTICAL COMPOSITIONS CONTAINING THEM<br/>[FR] NOUVEAUX DÉRIVÉS DE THIÉNOPYRIMIDINE, PROCÉDÉ POUR LEUR PRÉPARATION ET COMPOSITIONS PHARMACEUTIQUES LES CONTENANT
  申请人：SERVIER LAB

  公开号：WO2015097123A1

  公开（公告）日：2015-07-02

  Compounds of formula (I): wherein R1, R2, R3, R4, R5, R6, R7, R12, X, A and n are as defined in the description.

  式（I）的化合物：其中R1、R2、R3、R4、R5、R6、R7、R12、X、A和n的定义如描述中所述。
• An approach to heterodiarylmethanes via sp2–sp3 Suzuki−Miyaura cross-coupling
  作者：Gavin W. Stewart、Peter E. Maligres、Carl A. Baxter、Ellyn M. Junker、Shane W. Krska、Jeremy P. Scott

  DOI：10.1016/j.tet.2016.02.030

  日期：2016.6

  The synthesis of a range of structurally diverse diarylmethanes via the Suzuki−Miyaura cross-coupling of aryl methane acetates and arylboronic acids is reported, including several challenging examples containing nitrogen, oxygen and sulfur heteroatoms in one or both coupling partners. A single set of optimized conditions was used to generate the diarylmethanes in 52–91% yield.

  据报道，通过芳基甲烷乙酸酯和芳基硼酸的Suzuki-Miyaura交叉偶联合成了一系列结构多样的二芳基甲烷，包括几个具有挑战性的例子，其中一个或两个偶联伙伴中都含有氮，氧和硫杂原子。一组优化的条件用于以52-91％的产率生成二芳基甲烷。
• Cell-Active Small Molecule Inhibitors of the DNA-Damage Repair Enzyme Poly(ADP-ribose) Glycohydrolase (PARG): Discovery and Optimization of Orally Bioavailable Quinazolinedione Sulfonamides
  作者：Bohdan Waszkowycz、Kate M. Smith、Alison E. McGonagle、Allan M. Jordan、Ben Acton、Emma E. Fairweather、Louise A. Griffiths、Niall M. Hamilton、Nicola S. Hamilton、James R. Hitchin、Colin P. Hutton、Dominic I. James、Clifford D. Jones、Stuart Jones、Daniel P. Mould、Helen F. Small、Alexandra I. J. Stowell、Julie A. Tucker、Ian D. Waddell、Donald J. Ogilvie

  DOI：10.1021/acs.jmedchem.8b01407

  日期：2018.12.13

  DNA damage repair enzymes are promising targets in the development of new therapeutic agents for a wide range of cancers and potentially other diseases. The enzyme poly(ADP-ribose) glycohydrolase (PARG) plays a pivotal role in the regulation of DNA repair mechanisms; however, the lack of potent drug-like inhibitors for use in cellular and in vivo models has limited the investigation of its potential

  DNA损伤修复酶是开发用于多种癌症和其他潜在疾病的新型治疗剂的有希望的目标。聚（ADP-核糖）糖水解酶（PARG）在调节DNA修复机制中起着关键作用。然而，由于缺乏用于细胞和体内模型的有效药物样抑制剂，限制了其作为新型治疗靶标的潜力的研究。通过将人类PARG的晶体结构与弱活性和具有细胞毒性的蒽醌8a配合使用，已通过基于结构的虚拟筛选和库设计方法鉴定了新型喹唑啉二酮磺酰胺类PARG抑制剂。1-氧杂-3-基甲基衍生物33d和35d选择用于体内的初步研究。X射线晶体结构有助于合理化所观察到的这些新型抑制剂的构效关系。
• [EN] MACROCYCLIC DERIVATIVES FOR THE TREATMENT OF PROLIFERATIVE DISEASES<br/>[FR] DÉRIVÉS MACROCYCLIQUES POUR LE TRAITEMENT DE MALADIES PROLIFÉRATIVES
  申请人：PFIZER

  公开号：WO2013132376A1

  公开（公告）日：2013-09-12

  The invention relates to compounds of formula (Φ) as further defined herein and to the pharmaceutically acceptable salts thereof, to pharmaceutical compositions comprising such compounds and salts, and to the uses thereof. The compounds and salts of the present invention inhibit anaplastic lymphoma kinase (ALK) and/or EML4-ALK and are useful for treating or ameliorating abnormal cell proliferative disorders, such as cancer.

  该发明涉及本文进一步定义的Φ式化合物及其药用盐，包括含有这些化合物和盐的药物组合物，以及它们的用途。本发明的化合物和盐抑制间变性淋巴瘤激酶（ALK）和/或EML4-ALK，并且适用于治疗或改善异常细胞增殖性疾病，如癌症。
• 6-Heteroarylpyridoindolone Derivatives, Their Preparation and Therapeutic Use Thereof
  申请人：MUNEAUX Yvette

  公开号：US20080262020A1

  公开（公告）日：2008-10-23

  The disclosure relates to compounds of formula (I): wherein R 1 , R 2 , R 3 , R 4 , are R 5 are as defined in the disclosure; their preparation method, compositions containing the same and therapeutic use thereof.

  该公开涉及到式(I)的化合物： 其中R1、R2、R3、R4、R5如本公开所定义；它们的制备方法，含有这些化合物的组合物以及它们的治疗用途。