1,5-二甲基-1H-吡唑-3-甲酰氯 | 49783-84-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 1,5-二甲基-1H-吡唑-3-甲酰氯
• 中文别名: 1,5-二甲基-1H-吡唑-3-羰酰氯
• 英文名称: 1,5-dimethyl-1H-pyrazole-3-carbonyl chloride
• 英文别名: 1,5-dimethylpyrazole-3-carbonyl chloride
• CAS: 49783-84-8
• 化学式: C₆H₇ClN₂O
• mdl: MFCD03407950
• 分子量: 158.587
• InChiKey: BADBQYAILRGCBB-UHFFFAOYSA-N

物化性质

• 熔点：
  73 °C
• 沸点：
  250.2±20.0 °C(Predicted)
• 密度：
  1.31±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  10
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  34.9
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 危险品标志：
  C
• 安全说明：
  S26,S36/37/39,S45
• 危险类别码：
  R34
• 海关编码：
  2933199090
• 危险品运输编号：
  UN 3261

SDS

Name:	1 5-Dimethyl-1H-pyrazole-3-carbonyl chloride 97% Material Safety Data Sheet
Synonym:
CAS:	49783-84-8

Section 1 - Chemical Product MSDS Name:1 5-Dimethyl-1H-pyrazole-3-carbonyl chloride 97% Material Safety Data Sheet
Synonym:

---

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
49783-84-8	1,5-Dimethyl-1H-pyrazole-3-carbonyl ch	97	unlisted

Hazard Symbols: C
Risk Phrases: 34

---

Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Causes burns.Moisture sensitive.
Potential Health Effects
Eye:
Causes eye burns.
Skin:
Causes skin burns.
Ingestion:
Causes gastrointestinal tract burns.
Inhalation:
Causes chemical burns to the respiratory tract.
Chronic:
Not available.

---

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

---

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 foam, dry chemical, or carbon dioxide.

---

Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Vacuum or sweep up material and place into a suitable disposal container.

---

Section 7 - HANDLING and STORAGE
Handling:
Do not breathe dust, vapor, mist, or gas. Do not get in eyes, on skin, or on clothing. Use only in a chemical fume hood.
Storage:
Store in a cool, dry place. Store in a tightly closed container.
Corrosives area. Store under an inert atmosphere.

---

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# 49783-84-8: 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.

---

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Solid
Color: beige
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 73 - 74 deg C
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: C6H7ClN2O
Molecular Weight: 158.59

---

Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials, exposure to moist air or water.
Incompatibilities with Other Materials:
Strong oxidizing agents, bases.
Hazardous Decomposition Products:
Hydrogen chloride, chlorine, nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

---

Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 49783-84-8 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
1,5-Dimethyl-1H-pyrazole-3-carbonyl chloride - Not listed by ACGIH, IARC, or NTP.

---

Section 12 - ECOLOGICAL INFORMATION

---

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

---

Section 14 - TRANSPORT INFORMATION

IATA
Shipping Name: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S.*
Hazard Class: 8
UN Number: 3261
Packing Group: III
IMO
Shipping Name: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S.
Hazard Class: 8
UN Number: 3261
Packing Group: III
RID/ADR
Shipping Name: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S.
Hazard Class: 8
UN Number: 3261
Packing group: III

---

Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: C
Risk Phrases:
R 34 Causes burns.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 49783-84-8: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 49783-84-8 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 49783-84-8 is not listed on the TSCA inventory.
It is for research and development use only.

---

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  1,5-二甲基-1H-吡唑-3-甲酰氯 以 1,4-二氧六环 、 N,N-二甲基甲酰胺 、 丙酮 为溶剂， 反应 16.85h， 生成 (E)-3-(4-(5-carbamoyl-2-(1,5-dimethyl-1H-pyrazole-3-carboxamido)-7-(3-morpholinopropoxy)-1H-benzo[d]imidazol-1-yl)but-2-en-1-yl)-2-(1,5-dimethyl-1H-pyrazole-3-carboxamido)-3H-imidazo[4,5-b]pyridine-6-carboxamide
  参考文献：
  名称：

  [EN] IMIDAZOPYRIDINE DERIVATIVES AS STING AGONISTS
  [FR] DÉRIVÉS D'IMIDAZOPYRIDINE EN TANT QU'AGONISTES DE STING

  摘要：

  本文描述了咪唑吡啶衍生物(I)，其药学上可接受的盐和互变异构体，以及含有该化合物的化合物、组合物和药物的制备方法。在实施例中，咪唑吡啶衍生物可用作干扰素基因刺激剂(STING)及其相关信号通路的调节剂，能够有效地治疗和/或缓解多种类型的疾病，包括但不限于恶性肿瘤、炎症、自身免疫性疾病、传染病和疫苗佐剂。

  公开号：

  WO2022246597A1
• 作为产物：
  描述：

  1,5-二甲基-1H-吡唑-3-羧酸 在 氯化亚砜 作用下， 以 二氯甲烷 为溶剂， 以70 %的产率得到1,5-二甲基-1H-吡唑-3-甲酰氯
  参考文献：
  名称：

  Ni(II) 和 Cd(II) 吡唑酰胺配位配合物的合成、晶体结构、遗传毒性以及抗真菌和抗菌研究

  摘要：

  在本研究中，我们合成了两种基于吡唑基配体的配位化合物，即1,5-二甲基-N-苯基-1H-吡唑-3-甲酰胺(L1)和1,5-二甲基-N-丙基-1H-吡唑-3-甲酰胺 (L2)，旨在研究生物无机特性。它们的晶体结构揭示了单核配合物[Ni(L1)2](ClO4)2 (C1)和双核配合物[Cd2(L2)2]Cl4 (C2)。与参考标准放线菌酮相比，发现了非常有竞争力的抗真菌和抗镰刀菌活性。此外，与观察到的配位络合物 C1 和 C2 遗传毒性增加相比，L1 和 L2 表现出非常弱的遗传毒性。

  DOI：

  10.3390/molecules29051186

文献信息

• [EN] OXAZOLIDINONE DERIVATES N-SUBSTITUTED BY A TRICYCLIC RING, FOR USE AS ANTIBACTERIAL AGENTS<br/>[FR] DERIVES D'OXAZOLIDINONES N-SUBSTITUES PAR UN NOYAU TRICYCLIQUE, DESTINES A ETRE UTILISES EN TANT QU'AGENTS ANTIBACTERIENS
  申请人：WARNER LAMBERT CO

  公开号：WO2004069245A1

  公开（公告）日：2004-08-19

  Compounds of formula (I) and methods for their preparation are disclosed. Further disclosed are methods of making biologically active compounds of formula (I) as well as pharmaceutically acceptable compositions comprising compounds of formula (I). Compounds of formula (I) as disclosed herein can be used in a variety of applications including use as antibacterial P is a tricyclic ring system as defined in claiml.

  公式（I）的化合物及其制备方法已被披露。进一步披露了制备公式（I）生物活性化合物的方法，以及包含公式（I）化合物的药用可接受组合物的方法。本文披露的公式（I）化合物可用于各种应用，包括用作抗菌剂P是在权利要求1中定义的三环环系统。
• Isoindole-imide compounds and compositions comprising and methods of using the same
  申请人：Muller W. George

  公开号：US20070049618A1

  公开（公告）日：2007-03-01

  This invention relates to isoindole-imide compounds, and pharmaceutically acceptable salts, solvates, stereoisomers, and prodrugs thereof. Methods of use, and pharmaceutical compositions of these compounds are disclosed.

  这项发明涉及异吲哚-亚胺化合物，以及它们的药物可接受的盐、溶剂化物、对映异构体和前药。这些化合物的使用方法和药物组合物已经公开。
• Novel lapachone compounds and methods of use thereof
  申请人：Ashwell Mark A.

  公开号：US20090105166A1

  公开（公告）日：2009-04-23

  The present invention provides novel tricyclic spiro-oxathiine naphthoquinone derivatives, a synthetic method for making the derivatives, and the use of the derivatives to induce cell death and/or to inhibit proliferation of cancer or precancerous cells. The naphthoquinone derivatives of the present invention are related to the compound known as β-lapachone (3,4-dihydro-2,2-dimethyl-2H-naphtho(1,2-b)pyran-5,6-dione).

  本发明提供了一种新型的三环螺-氧杂硫杂萘醌衍生物，一种制造该衍生物的方法，以及利用该衍生物诱导细胞死亡和/或抑制癌症或前癌细胞增殖的应用。本发明的萘醌衍生物与被称为β-拉帕醇（3,4-二氢-2,2-二甲基-2H-萘(1,2-b)吡喃-5,6-二酮）的化合物有关。
• A phase-switch purification approach for the expedient removal of tagged reagents and scavengers following their application in organic synthesis
  作者：Jason Siu、Ian R. Baxendale、Russell A. Lewthwaite、Steven V. Ley

  DOI：10.1039/b503778f

  日期：——

  In this paper we wish to report on a variety of expedient chemical transformations and purifications achieved via a generic ‘catch and release’ methodology, based on a synthetically inert bipyridyl chelating tag that can be selectively captured with a resin-bound copper(II) species. Utilising this approach we are able to derive many of the same benefits associated with both solid phase synthesis and supported reagent methods.

  本文旨在报道通过一种基于合成不活跃的双吡啶螯合标签的通用“捕获与释放”方法，实现的一系列便捷的化学转化和纯化。该方法可以选择性地利用树脂结合的铜(II)物种来捕获双吡啶螯合标签。采用这种方法，我们能够获得与固相合成和支持试剂法相关的许多相同益处。
• GPR119 Receptor Agonists
  申请人：Erickson Shawn David

  公开号：US20090286812A1

  公开（公告）日：2009-11-19

  Provided herein are compounds of the formula (I): as well as pharmaceutically acceptable salts thereof, wherein the substituents are as those disclosed in the specification. These compounds, and the pharmaceutical compositions containing them, are useful for the treatment of metabolic diseases and disorders such as, for example, type II diabetes mellitus.

  提供以下公式(I)的化合物： 以及可药用的接受盐，其中取代基如说明书中所披露。这些化合物以及含有它们的药物组合物可用于治疗代谢性疾病和障碍，例如，2型糖尿病。