1-甲基-1H-吡唑-3-甲醛 | 27258-32-8

• 物质功能分类: 有机原料 - 醛类化合物
• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 1-甲基-1H-吡唑-3-甲醛
• 中文别名: 1-甲基吡唑-3-甲醛
• 英文名称: 1-methyl-1H-pyrazole-3-carbaldehyde
• 英文别名: 1-methylpyrazole-3-carbaldehyde；1-methyl-1H-pyrazole-3-carboxaldehyde；1-methyl-pyrazole-3-carboxaldehyde
• CAS: 27258-32-8
• 化学式: C₅H₆N₂O
• mdl: MFCD03419800
• 分子量: 110.115
• InChiKey: QUYJEYSRBCLJIZ-UHFFFAOYSA-N

物化性质

• 沸点：
  218.9±13.0℃ (760 Torr)
• 密度：
  1.14±0.1 g/cm3 (20 ºC 760 Torr)
• 闪点：
  86.2±19.8℃

计算性质

• 辛醇/水分配系数(LogP)：
  0
• 重原子数：
  8
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  34.9
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 海关编码：
  2933199090
• 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

---

Section 1. Identification of the substance
Product Name: 1-Methyl-1h-pyrazole-3-carbaldehyde
Synonyms:

---

Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

---

Section 3. Composition/information on ingredients.
Ingredient name: 1-Methyl-1h-pyrazole-3-carbaldehyde
CAS number: 27258-32-8

---

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.

---

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.

---

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.

---

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:

---

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.

---

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: C5H6N2O
Molecular weight: 110.1

---

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.

---

Section 11. Toxicological information
No data.

---

Section 12. Ecological information
No data.

---

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.

---

Section 14. Transportation information
Non-harzardous for air and ground transportation.

---

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.

---

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  1-甲基-1H-吡唑-3-甲醛 在 ammonium hydroxide 、 sodium bromate 、 溶剂黄146 作用下， 以 水 为溶剂， 反应 1.0h， 以80%的产率得到1 -甲基-1H-吡唑-3-腈
  参考文献：
  名称：

  一种N-烷基-氰基吡唑的合成方法

  摘要：

  一种N‑烷基‑氰基吡唑的合成方法，以1‑烷基‑1H‑吡唑甲醛或者其衍生物、氨水、溴酸钠和醋酸为原料，以水为反应溶剂，得到N‑烷基‑氰基吡唑。本发明合成方法工艺简单，不使用剧毒物质，合成方便，产率高，所得产物纯化方便，利于大规模工业化生产。

  公开号：

  CN108707113A
• 作为产物：
  描述：

  1-甲基-1H-吡唑-3-甲酰氯 在 palladium 10% on activated carbon 氢气 作用下， 以 甲苯 为溶剂， 反应 8.0h， 以63%的产率得到1-甲基-1H-吡唑-3-甲醛
  参考文献：
  名称：

  [EN] 4(SPIROPIPERIDINYL)METHYL SUBSTITUTED PYRROLIDINES AS MODULATORS OF CHEMOKINE RECEPTOR ACTIVITY
  [FR] 4(SPIROPIPERIDINYL)METHYL PYRROLIDINES SUBSTITUEES SERVANT DE MODULATEURS DE L'ACTIVITE DES RECEPTEURS DES CHIMIOKINES

  摘要：

  在环的4位上具有螺环哌啶甲基取代基的3-取代吡咯烷可用作化学因子受体活性调节剂。具体来说，这些化合物可用作化学因子受体CCR-3和/或CCR-5的调节剂。

  公开号：

  WO2004058763A1

文献信息

• Method for the Production of N-Substituted (3-Dihalomethyl-1-Methyl-Pyrazole-4-yl) Carboxamides
  申请人：Zierke Thomas

  公开号：US20100174094A1

  公开（公告）日：2010-07-08

  The present invention relates to a process for preparing N-substituted (3-dihalomethylpyrazol-4-yl)carboxamides of the formula (I) in which R 1 is optionally substituted phenyl or C 3 -C 7 -cycloalkyl, R 1a is hydrogen or fluorine, or R 1a together with R 1 is optionally substituted C 3 -C 5 -alkanediyl or C 5 -C 7 -cycloalkanediyl, R 2 is C 1 -C 6 -alkyl, C 2 -C 6 -alkenyl, C 2 -C 6 -alkynyl or C 1 -C 4 -alkoxy-C 1 -C 2 -alkyl, X is F or Cl and n is 0, 1, 2 or 3; which comprises A) providing a compound of the formula (II) in which X is F or Cl, Y is Cl or Br and R 2 has one of the meanings given above and B) reacting a compound of the formula (II) with carbon monoxide and a compound of the formula (III) in which R 1 , R 1a and n have one of the meanings given above; in the presence of a palladium catalyst; to intermediates used for the preparation according to the process according to the invention, and also to processes for their preparation.

  本发明涉及一种制备式(I)的N-取代(3-二卤甲基吡唑-4-基)羧酰胺的方法 其中R1是可选的取代苯基或C3-C7环烷基，R1a是氢或氟，或者R1a与R1一起是可选的取代C3-C5-烷二基或C5-C7-环烷二基，R2是C1-C6-烷基，C2-C6-烯基，C2-C6-炔基或C1-C4-烷氧基-C1-C2-烷基，X是F或Cl，n为0、1、2或3；包括 A)提供式(II)的化合物 其中X是F或Cl，Y是Cl或Br，R2具有上述给定的含义之一 B)将式(II)的化合物与一氧化碳和式(III)的化合物反应 其中R1、R1a和n具有上述给定的含义之一；在钯催化剂的存在下； 用于根据本发明的方法制备的中间体，以及用于它们的制备的方法。
• [EN] AUTOTAXIN INHIBITORS COMPRISING A HETEROAROMATIC RING-BENZYL-AMIDE-CYCLE CORE<br/>[FR] INHIBITEURS DE L'AUTOTAXINE CONTENANT UN NOYAU À CYCLE BENZYLE-AMIDE CYCLIQUE HÉTÉROAROMATIQUE
  申请人：NOVARTIS AG

  公开号：WO2015008230A1

  公开（公告）日：2015-01-22

  The present invention relates to novel compounds that are autotaxin inhibitors, processes for their preparation, pharmaceutical compositions and medicaments containing them and to their use in diseases and disorders mediated by autotaxin.

  本发明涉及新型化合物，这些化合物是自体磷脂酶抑制剂，涉及它们的制备方法，含有它们的药物组合物和药物，以及它们在由自体磷脂酶介导的疾病和紊乱中的应用。
• [EN] ENHANCER OF ZESTE HOMOLOG 2 INHIBITORS<br/>[FR] ACTIVATEUR D'INHIBITEURS DE L'HOMOLOGUE 2 DE ZESTE
  申请人：GLAXOSMITHKLINE IP NO 2 LTD

  公开号：WO2014195919A1

  公开（公告）日：2014-12-11

  This invention relates to novel compounds according to Formula (I) which are inhibitors of Enhancer of Zeste Homolog 2 (EZH2), to pharmaceutical compositions containing them, to processes for their preparation, and to their use in therapy for the treatment of cancers.

  这项发明涉及到按照式（I）的新化合物，这些化合物是增强子Zeste同源物2（EZH2）的抑制剂，以及含有它们的药物组合物，它们的制备方法，以及它们在治疗癌症方面的用途。
• AROMATIC HETEROCYCLIC COMPOUND, INTERMEDIATE THEREOF, PREPARATION METHOD THEREFOR, AND PHARMACEUTICAL COMPOSITION AND USE THEREOF
  申请人：SHANGHAI YINGLI PHARMACEUTICAL CO., LTD

  公开号：US20210032241A1

  公开（公告）日：2021-02-04

  Disclosed are an aromatic heterocyclic compound, an intermediate thereof, a preparation method therefor, and a pharmaceutical composition and use thereof. The aromatic heterocyclic compound of the present invention is a new ALK5 inhibitor, and is used for treating and/or preventing various ALK5-mediated diseases.

  公开了一种芳香杂环化合物，其中间体，其制备方法，以及药物组合物及其用途。本发明的芳香杂环化合物是一种新的ALK5抑制剂，用于治疗和/或预防各种ALK5介导的疾病。
• [EN] THERAPEUTIC COMPOUNDS AND USES THEREOF<br/>[FR] COMPOSÉS THÉRAPEUTIQUES ET LEURS UTILISATIONS
  申请人：GENENTECH INC

  公开号：WO2016123391A1

  公开（公告）日：2016-08-04

  The present invention relates to compounds of formula (I): and to salts thereof, wherein R1-R6 have any of the values defined in the specification, and compositions and uses thereof. The compounds are useful as inhibitors of TAF1. Also included are pharmaceutical compositions comprising a compound of formula (I) or a pharmaceutically acceptable salt thereof, and methods of using such compounds and salts in the treatment of various TAF1-mediated disorders.

  本发明涉及式(I)的化合物及其盐，其中R1-R6具有规范中定义的任何值，以及其组合物和用途。这些化合物可用作TAF1的抑制剂。还包括包含式(I)的化合物或其药学上可接受的盐的药物组合物，以及在治疗各种TAF1介导的疾病中使用这些化合物和盐的方法。