3-氨基-4-溴-1-甲基吡唑 | 146941-72-2

• 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 - 有机卤素化合物 - 芳基卤化物
• 中文名称: 3-氨基-4-溴-1-甲基吡唑
• 中文别名: 4-丙苯磺酰氯；N-2-甲基-3-氨基-4-溴吡唑
• 英文名称: 4-bromo-1-methyl-1H-pyrazol-3-amine
• 英文别名: 4-bromo-1-methylpyrazol-3-amine；3-amino-4-bromo-1-methyl-1H-pyrazole
• CAS: 146941-72-2
• 化学式: C₄H₆BrN₃
• mdl: MFCD00663065
• 分子量: 176.016
• InChiKey: WYPUMGAZSVZUGJ-UHFFFAOYSA-N

物化性质

• 熔点：
  90 °C
• 沸点：
  274.6±20.0 °C(Predicted)
• 密度：
  1.91±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.6
• 重原子数：
  8
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  43.8
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S26,S37
• 危险类别码：
  R36/37/38
• 海关编码：
  2933199090
• 危险性防范说明：
  P280
• 危险性描述：
  H302,H317

SDS

Material Safety Data Sheet

---

Section 1. Identification of the substance
Product Name: 3-Amino-4-bromo-1-methylpyrazole
Synonyms:

---

Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H302: Harmful if swallowed
H317: May cause an allergic skin reaction
P280: Wear protective gloves/protective clothing/eye protection/face protection

---

Section 3. Composition/information on ingredients.
Ingredient name: 3-Amino-4-bromo-1-methylpyrazole
CAS number: 146941-72-2

---

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.
Storage: Store in closed vessels, refrigerated.

---

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
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C4H6BrN3
Molecular weight: 176

---

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, hydrogen bromide.

---

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

上下游信息

• 上游原料

  中文名称	英文名称	CAS号	化学式	分子量
  N-甲基-3-氨基吡唑	3-Amino-1-methylpyrazole	1904-31-0	C4H7N3	97.1197

反应信息

• 作为反应物：
  描述：

  3-氨基-4-溴-1-甲基吡唑 在 sodium hypobromide 作用下， 以 水 为溶剂， 反应 5.0h， 以62%的产率得到1,2-bis(4-bromo-1-methyl-1H-pyrazol-3-yl)diazene
  参考文献：
  名称：

  NaOCl和NaOBr水溶液中N-烷基-3-氨基吡唑与偶氮吡唑的氧化N-N偶联

  摘要：

  研究了N-烷基-3-氨基吡唑的结构对其在次卤酸钠处理中向偶氮吡唑转化的影响。在4位含有供体取代基的未取代的3-氨基吡唑与次卤酸钠的中性溶液的反应导致3,3'-偶氮吡唑（产率1–40％）和4,4'-二卤-3,3'-偶氮吡唑的混合物（收率20–79％）。在这种情况下，通过向反应混合物中添加NaOH，有利于3，3'-偶氮吡唑的产生。在N-N氨基吡唑与芳香环中的受体取代基偶合即使在中性介质中也能选择性形成3,3'-偶氮吡唑。4-取代的3-氨基吡唑与NaOBr的反应仅产生3,3'-偶氮吡唑。讨论了所有上述过程的发生规律。

  DOI：

  10.1007/s11172-021-3072-z
• 作为产物：
  描述：

  N-甲基-3-氨基吡唑 在 溴 作用下， 以 乙醇 为溶剂， 反应 1.0h， 以89.4%的产率得到3-氨基-4-溴-1-甲基吡唑
  参考文献：
  名称：

  一种3-(二氟甲基)-1-甲基-1H-吡唑-4-羧酸的制备方法

  摘要：

  本发明公开了一种3‑(二氟甲基)‑1‑甲基‑1H‑吡唑‑4‑羧酸的制备方法，属于有机合成技术领域。以N‑甲基‑3‑氨基吡唑为原料，与溴素/碘反应对吡唑4位进行取代，接着与二氟甲基三氟硼酸钾进行重氮化偶联得到4‑溴‑3‑(二氟甲基)‑1‑甲基‑1H‑吡唑，随后采用异丙基氯化镁等进行格氏交换，再与二氧化碳反应得到3‑(二氟甲基)‑1‑甲基‑1H‑吡唑‑4‑羧酸。该方法操作简便，三步总收率高达64％，产品纯度可达99.5％以上，避免传统工艺中存在异构体的情况，具备潜在的工艺放大前景。

  公开号：

  CN111303035A

文献信息

• NITROGEN-CONTAINING HETEROCYCLIC COMPOUND OR SALT THEREOF
  申请人：FUJIFILM Corporation

  公开号：US20150322063A1

  公开（公告）日：2015-11-12

  A compound represented by Formula [1] (in the formula, Z 1 represents N, CH, or the like; X 1 represents NH or the like; R 1 represents a heteroaryl group or the like; each of R 2 , R 3 , and R 4 represents a hydrogen atom, a halogen atom, an alkoxy group, or the like; and R 5 represents a heteroaryl group or the like) or salt thereof.

  由式[1]表示的化合物（在该式中，Z表示N、CH或类似物；X表示NH或类似物；R表示杂环烷基或类似物；R2、R3和R4中的每一个表示氢原子、卤原子、烷氧基或类似物；R5表示杂环烷基或类似物）或其盐。
• [EN] THERAPEUTIC COMPOUNDS AND USES THEREOF<br/>[FR] COMPOSÉS THÉRAPEUTIQUES ET LEURS UTILISATIONS
  申请人：GENENTECH INC

  公开号：WO2016055028A1

  公开（公告）日：2016-04-14

  The present invention relates to compounds of formula (I): and to salts thereof, wherein A has any of the values defined in the specification, and compositions and uses thereof. The compounds are useful as inhibitors of CBP and/or EP300. 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 CBP and/or EP300-mediated disorders.

  本发明涉及式(I)的化合物及其盐，其中A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CBP和/或EP300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CBP和/或EP300介导的疾病中使用这些化合物和盐的方法。
• [EN] TRPML MODULATORS<br/>[FR] MODULATEURS DE TRPML
  申请人：CASMA THERAPEUTICS INC

  公开号：WO2021127337A1

  公开（公告）日：2021-06-24

  The present invention provides compounds, pharmaceutically acceptable compositions thereof, and methods of using the same.

  本发明提供了化合物、药学上可接受的组合物以及使用这些化合物的方法。
• HETEROCYCLIC COMPOUND
  申请人：Takeda Pharmaceutical Company Limited

  公开号：US20150133451A1

  公开（公告）日：2015-05-14

  The present invention provides a heterocyclic compound having an IRAK-4 inhibitory action, which is useful for the prophylaxis or treatment of inflammatory disease, autoimmune disease, osteoarticular degenerative disease, neoplastic disease and the like, and a medicament containing thereof. The present invention relates to a compound represented by the formula (I): wherein each symbol is as defined in the specification, or a salt thereof.

  本发明提供了一种具有IRAK-4抑制作用的杂环化合物，该化合物对于预防或治疗炎症性疾病、自身免疫疾病、骨关节退行性疾病、肿瘤性疾病等具有用处，并且包含该化合物的药物。本发明涉及一种由下式（I）表示的化合物： 其中每个符号如规范中定义的那样，或其盐。
• Fused Bicyclic Kinase Inhibitors
  申请人：Mulvihill Mark J.

  公开号：US20110281888A1

  公开（公告）日：2011-11-17

  Compounds of Formula I, as shown below and defined herein: pharmaceutically acceptable salts thereof, synthesis, intermediates, formulations, and methods of disease treatment therewith, including treatment of cancers, such as tumors driven at least in part by at least one of RON, MET or ALK. This Abstract is not limiting of the invention.

  公式I的化合物如下所示并在此定义： 其药用可接受盐、合成、中间体、配方以及使用其进行疾病治疗的方法，包括治疗癌症，如至少部分由RON、MET或ALK驱动的肿瘤。本摘要不限制该发明。