1-甲基-1H-吡唑-3-羧酸甲酯 | 17827-61-1

• 物质功能分类: 化学试剂 - 有机试剂 - 酯类
• 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-甲基-1H-吡唑-3-羧酸甲酯
• 中文别名: 1-甲基吡唑-3-甲酸甲酯；1-甲基吡唑-3-羧酸甲酯
• 英文名称: methyl 1-methyl-1H-pyrazole-3-carboxylate
• 英文别名: methyl 1-methylpyrazole-3-carboxylate
• CAS: 17827-61-1
• 化学式: C₆H₈N₂O₂
• mdl: MFCD04967358
• 分子量: 140.142
• InChiKey: WUUOFOYBXXQAGD-UHFFFAOYSA-N

物化性质

• 沸点：
  108-110 °C(Press: 1 Torr)
• 密度：
  1.18±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.4
• 重原子数：
  10
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.333
• 拓扑面积：
  44.1
• 氢给体数：
  0
• 氢受体数：
  3

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

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: Methyl 1-methyl-1h-pyrazole-3-carboxylate
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: Methyl 1-methyl-1h-pyrazole-3-carboxylate
CAS number: 17827-61-1

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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: C6H8N2O2
Molecular weight: 140.1

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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：

  1-甲基-1H-吡唑-3-羧酸甲酯 在 ammonium hydroxide 、 三氯氧磷 作用下， 以 吡啶 为溶剂， 反应 2.0h， 生成 1 -甲基-1H-吡唑-3-腈
  参考文献：
  名称：

  Castellanos, Maria Luisa; Llinas, Montserrat; Bruix, Marta, Journal of the Chemical Society. Perkin transactions I, 1985, p. 1209 - 1216

  摘要：

  DOI：
• 作为产物：
  描述：

  1,3-二甲基吡唑 在 氢氧化钾 、 potassium permanganate 作用下， 以 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 50.0h， 生成 1-甲基-1H-吡唑-3-羧酸甲酯
  参考文献：
  名称：

  假单宁酸的化学。第14部分。杂环基取代的恶唑衍生物的合成和体内生物活性。

  摘要：

  已制备了含有杂环基取代的恶唑的假单酸A的半合成类似物。杂环为噻吩，呋喃，吡啶或异恶唑的衍生物显示出良好的抗菌效力，并在体内进行了进一步评估。药代动力学参数和针对实验性腹膜内脓毒症的口服活性均优于从先前描述的假单酸A衍生物获得的结果。

  DOI：

  10.7164/antibiotics.48.1336

文献信息

• 腺苷受体拮抗剂
  申请人：厦门宝太生物科技股份有限公司

  公开号：CN112028891B

  公开（公告）日：2022-07-05

  本发明提供了一种式(I)化合物及其药物组合物。本发明的式(I)化合物可用作腺苷受体抑制剂，尤其是A2A和/或A2B抑制剂，例如可以用于预防或治疗与A2A和/或A2B活性或表达量相关的疾病。
• 4-(Benzoimidazol-2-yl)-thiazole Compounds and Related Aza Derivatives
  申请人：Actelion Pharmaceuticals Ltd.

  公开号：US20140371204A1

  公开（公告）日：2014-12-18

  The invention relates to compounds of Formula (I) wherein ring A, X, (R 1 ) n , R 2 , R 3 , R 4 , R 4′ , R 5 , n, and p are as described in the description; to pharmaceutically acceptable salts thereof, and to the use of such compounds as medicaments, especially as modulators of the CXCR3 receptor.

  本发明涉及式(I)化合物，其中环A、X、(R1)n、R2、R3、R4、R4′、R5、n和p如描述中所述；涉及药用可接受的盐，以及将此类化合物用作药物，尤其是用作CXCR3受体的调节剂。
• [EN] ANNELATED PYRROLES AND THEIR USE AS CRAC INHIBITORS<br/>[FR] PYRROLES CONDENSÉS ET LEUR UTILISATION EN TANT QU'INHIBITEURS DE CRAC
  申请人：GRUENENTHAL GMBH

  公开号：WO2015022073A1

  公开（公告）日：2015-02-19

  The invention relates to substituted bicyclic pyrroloheterocyclyl compounds of general formula (I), wherein A1 and A2 represent direct bond or C(=O), with the proviso that 0 or 1 of A1 and A2 represents C(=O); m and n independently denote 0, 1, 2 or 3, with the proviso that the sum [n + m] is 1, 2, 3 or 4; R1 denotes H, F, CI, Br, I, CN, CF3, CF2H, CFH2, CO2H, CO2R13, R13, OH. O-R13, NH2, N(H)R13, N(R13)2, R2 represents 0 to 4 substituents, each independently selected from F, CI, Br, CN. CF3, CF2H, CFH2, R13, OH, O-R13, NH2, N(H)R13 and N(R13)2; Ar1 represents phenyl or 5- or 6-membered heteroaryl, in each case unsubstituted or substituted with one, two, three or four substituents, independently selected from F, CI, Br, CN, CF3. CF2H, CFH2, R13 and O- R13; or C3-6-cycloalkyl or 3 to 7 membered heterocycloalkyl, in each case unsubstituted or mono- or polysubstituted; Ar2 represents phenyl or 5- or 6-membered heteroaryl, wherein said phenyl or said heteroaryl may be unsubstituted or mono- or polysubstituted and may be condensed with a 4-, 5-, 6-or 7- membered ring, being carbocyclic or heterocyclic, wherein said condensed ring may be saturated, partially unsaturated or aromatic and may be unsubstituted or mono- or polysubstituted; useful as ICRAC inhibitors, to pharmaceutical compositions containing these compounds and to these compounds for the use in the treatment and/or prophylaxis of diseases and/or disorders, in particular inflammatory diseases and/or inflammatory disorders.

  该发明涉及通式(I)的取代双环吡咯杂环基化合物，其中A1和A2代表直接键或C(=O)，但A1和A2中的0或1个代表C(=O)；m和n独立地表示0、1、2或3，但要求总和[n + m]为1、2、3或4；R1代表H、F、CI、Br、I、CN、CF3、CF2H、CFH2、CO2H、CO2R13、R13、OH、O-R13、NH2、N(H)R13、N(R13)2；R2表示0到4个取代基，每个独立地选自F、CI、Br、CN、CF3、CF2H、CFH2、R13、OH、O-R13、NH2、N(H)R13和N(R13)2；Ar1表示苯基或5-或6-成员杂芳基，每种情况下未取代或取代为一个、两个、三个或四个取代基，独立地选自F、CI、Br、CN、CF3、CF2H、CFH2、R13和O-R13；或C3-6-环烷基或3到7-成员杂环烷基，每种情况下未取代或单取代或多取代；Ar2表示苯基或5-或6-成员杂芳基，其中所述苯基或所述杂芳基可以未取代或单取代或多取代，并且可以与4-、5-、6-或7-成员环融合，为碳环或杂环，所述融合环可以饱和、部分不饱和或芳香，并且可以未取代或单取代或多取代；用作ICRAC抑制剂，用于含有这些化合物的药物组合物，以及用于治疗和/或预防疾病和/或疾病，特别是炎症性疾病和/或炎症性疾病的这些化合物。
• [EN] THERAPEUTICALLY ACTIVE COMPOUNDS AND THEIR METHODS OF USE<br/>[FR] COMPOSÉS THÉRAPEUTIQUEMENT ACTIFS ET LEURS MÉTHODES D'UTILISATION
  申请人：AGIOS PHARMACEUTICALS INC

  公开号：WO2015003640A1

  公开（公告）日：2015-01-15

  Provided are compounds useful for treating cancer and methods of treating cancer comprising administering to a subject in need thereof a compound described herein.

  提供了用于治疗癌症的化合物以及治疗癌症的方法，包括向需要的受试者施用本文描述的化合物。
• [EN] NITROGEN CONTAINING HETEROARYL COMPOUNDS<br/>[FR] COMPOSÉS HÉTÉROARYLES CONTENANT DE L'AZOTE
  申请人：HOFFMANN LA ROCHE

  公开号：WO2011154327A1

  公开（公告）日：2011-12-15

  The invention is concerned with novel nitrogen-containing heteroaryl compounds of formula (I) wherein A1, A2, (a), R1, R2, R3, R4, R5 and R6 are as defined in the description and in the claims, as well as physiologically acceptable salts and esters thereof. These compounds inhibit PDE10A and can be used as medicaments.

  这项发明涉及一种新颖的含氮杂环化合物，其化学式为（I），其中A1、A2、（a）、R1、R2、R3、R4、R5和R6的定义如描述和索赔中所述，以及其生理上可接受的盐和酯。这些化合物抑制PDE10A，可用作药物。

表征谱图