5-甲基异恶唑-3-羰酰氯 | 39499-34-8

• 物质功能分类: 化学试剂 - 有机试剂 - 酰卤
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 5-甲基异恶唑-3-羰酰氯
• 中文别名: 5-甲基异噁唑-3-甲酰氯；5-甲基异恶唑-3-酰氯
• 英文名称: 5-methyl-3-isoxazolyl chloride
• 英文别名: 5-methylisoxazole-3-carbonyl chloride；5-methyl-1,2-oxazole-3-carbonyl chloride
• CAS: 39499-34-8
• 化学式: C₅H₄ClNO₂
• mdl: MFCD00085127
• 分子量: 145.545
• InChiKey: XMVNMWDLOGSUSM-UHFFFAOYSA-N

物化性质

• 沸点：
  104 °C
• 密度：
  1.345±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  9
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  43.1
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 危险等级：
  8
• 危险品标志：
  C
• 安全说明：
  S26,S36/37/39
• 危险类别码：
  R34
• 海关编码：
  2934999090
• 包装等级：
  II
• 危险类别：
  8
• 危险品运输编号：
  3261
• 危险性防范说明：
  P280,P301+P330+P331,P302+P352,P304+P340,P305+P351+P338,P310
• 危险性描述：
  H314
• 储存条件：
  存储条件：2-8°C，干燥且密封。

SDS

Name:	5-Methylisoxazole-3-carbonyl chloride 95+% Material Safety Data Sheet
Synonym:
CAS:	39499-34-8

Section 1 - Chemical Product MSDS Name:5-Methylisoxazole-3-carbonyl chloride 95+% Material Safety Data Sheet
Synonym:

---

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
39499-34-8	5-Methylisoxazole-3-carbonyl chloride	95+%	254-475-6

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:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable 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 nitrogen.

---

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# 39499-34-8: 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: Liquid
Color: Not available.
Odor: characteristic odor
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 37 deg C @0.4mmHg
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: Not available.
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C5H4ClNO2
Molecular Weight: 146

---

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

---

Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 39499-34-8 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
5-Methylisoxazole-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# 39499-34-8: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 39499-34-8 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 39499-34-8 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：

  5-甲基异恶唑-3-羰酰氯 在 五氯化磷 作用下， 生成 5-methyl-N-phenyl-isoxazole-3-carboximidoyl chloride
  参考文献：
  名称：

  Quilico; Panizzi, Gazzetta Chimica Italiana, 1938, vol. 68, p. 625,635

  摘要：

  DOI：
• 作为产物：
  描述：

  5-甲基异恶唑-3-甲酸 在 氯化亚砜 作用下， 以 六甲基磷酰三胺 、 乙腈 为溶剂， 反应 0.5h， 生成 5-甲基异恶唑-3-羰酰氯
  参考文献：
  名称：

  融合的咪唑并吡啶的合成与构效关系：一系列苯二氮杂ze受体配体

  摘要：

  合成了2-Arylimidazo [4,5-c]喹啉和类似的稠合咪唑并吡啶，并评价为苯并二氮杂receptor受体配体。与吡唑并喹啉如CGS-9896相比，与受体的亲和力受2-位芳基庞大性的影响。在2-位具有异恶唑部分的衍生物显示出高结合亲和力和体内活性。在咪唑并[4,5-c]喹啉系列中，在6-位的取代降低或消除了活性。除7-卤代类似物外，大多数具有未取代异恶唑基的衍生物均表现出拮抗或反向激动剂活性。另一方面，5-甲基异恶唑-3-基或3-甲基异恶唑-5-基衍生物通常表现出激动剂活性。在与非芳族环稠合的咪唑并吡啶中观察到对异恶唑部分的类似取代作用。根据详细的药理评估，S-8510，2-（3-异恶唑基）-3,6,7,9-四氢咪唑并[4,5-d]吡喃++ + [4,3-b]吡啶一磷酸具有弱的反向激动剂选择活性作为治疗老年性痴呆某些症状的治疗候选药物。

  DOI：

  10.1021/jm9600609
• 作为试剂：
  描述：

  、 5-甲基异恶唑-3-羰酰氯 在 5-甲基异恶唑-3-羰酰氯 作用下， 以85的产率得到ethyl-3-<(5'-methylisoxazole-3'-carbonyl)-L-ValΨ-L-Phe(4-F)-L-<(N-2,4-dimethoxybenzyl)-(S)-Pyrrol-Ala>>-E-propenoate
  参考文献：
  名称：

  Tetrahedron. 1996, 52, 8451-8470

  摘要：

  DOI：

文献信息

• MACROCYCLIC COMPOUNDS AND THEIR USE AS KINASE INHIBITORS
  申请人：Combs Andrew Paul

  公开号：US20090286778A1

  公开（公告）日：2009-11-19

  The present invention relates to macrocyclic compounds of Formula I: or pharmaceutically acceptable salts thereof or quaternary ammonium salts thereof wherein constituent members are provided hereinwith, as well as their compositions and methods of use, which are JAK/ALK inhibitors useful in the treatment of JAK/ALK-associated diseases including, for example, inflammatory and autoimmune disorders, as well as cancer.

  本发明涉及以下化学式I的大环化合物： 或其药用可接受盐或季铵盐，其中所述成员在此提供，并且它们的组成物和使用方法，这些JAK/ALK抑制剂在治疗JAK/ALK相关疾病中有用，例如炎症和自身免疫性疾病以及癌症。
• [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。
• [EN] PIPERIDINE OR PIPERAZINE LINKED IMIDAZOLE AND TRIAZOLE DERIVATIVES AND METHODS OF USE THEREOF FOR IMPROVING THE PHARMACOKINETICS OF A DRUG<br/>[FR] DÉRIVÉS D'IMIDAZOLE ET DE TRIAZOLE LIÉS À LA PIPÉRIDINE OU LA PIPÉRAZINE ET LEURS PROCÉDÉS D'UTILISATION POUR AMÉLIORER LA PHARMACOCINÉTIQUE D'UN MÉDICAMENT
  申请人：MERCK SHARP & DOHME

  公开号：WO2015070367A1

  公开（公告）日：2015-05-21

  The piperidine or piperazine linked imidazole and triazole derivatives, compositions comprising said compounds, alone or in combination with other drugs, and methods of using the compounds for improving the pharmacokinetics of a drug are provided. The compounds of the invention are useful in human and veterinary medicine for inhibiting CYP3A4 and for improving the pharmacokinetics of a therapeutic compound that is metabolized by CYP3A4.

  提供了与哌啶或哌嗪连接的咪唑和三唑衍生物，包括所述化合物的组合物，单独或与其他药物结合使用的方法，以及用于改善药物的药代动力学的化合物的方法。该发明的化合物在人类和兽医学中用于抑制CYP3A4并改善由CYP3A4代谢的治疗化合物的药代动力学。
• Organocatalyzed Enantioselective Michael Addition of 2‐Hydroxypyridines and α,β‐Unsaturated 1,4‐Dicarbonyl Compounds
  作者：Yu‐Chun Wu、Yi Jhong、Hui‐Jie Lin、Sharada Prasanna Swain、Hui‐Hsu Gavin Tsai、Duen‐Ren Hou

  DOI：10.1002/adsc.201900997

  日期：2019.11.5

  prevalent in biologically and medicinally important molecules. Here we report that chiral N‐substituted 2‐pyridones were prepared by enantioselective, organocatalytic aza‐Michael additions of halogenated 2‐hydroxypyridines (pyridin‐2(1H)‐ones) to α,β‐unsaturated‐1,4‐dketones or 1,4‐ketoesters. The reactions were optimized by the choice of solvents and systematic screening of Cinchona alkaloid‐based bifunctional

  2-吡啶酮的结构普遍存在于生物学和医学上重要的分子中。在这里我们报道了手性的N取代的2-吡啶酮是通过将对卤化的2-羟基吡啶（吡啶2（1 H）-一个）进行对映选择性的有机催化氮杂Michael加成反应而制备的，形成α，β-不饱和的1,4,4-酮或1,4-酮酸酯。通过选择溶剂和系统筛选基于金鸡纳生物碱的双功能催化剂，可以优化反应，以实现出色的收率和对映选择性（最高收率98％，ee≥99％）。密度泛函理论计算为观察到的对映选择性提供了理论依据。使用通过该方法产生的手性迈克尔加合物，可以实现人鼻病毒蛋白酶抑制剂的正式合成。
• (Indazol-4-YL) Hexahydropyrrolopyrrolones and Methods of Use
  申请人：AbbVie Inc.

  公开号：US20160264582A1

  公开（公告）日：2016-09-15

  Compounds of formula (I) and pharmaceutically acceptable salts, esters, amides, or radiolabelled forms thereof, wherein G Ar , L 1 , Z 1 and Z 2 are as defined in the specification, are useful in treating conditions or disorders prevented by or ameliorated by voltage-gated sodium channels, e.g., Na v 1.7 and/or Na v 1.8. Methods for making the compounds are disclosed. Also disclosed are pharmaceutical compositions of compounds of formula (I), and methods for using such compounds and compositions.

  式（I）的化合物及其药用可接受的盐、酯、酰胺或放射标记形式，其中G、Ar、L1、Z1和Z2如规范中所定义，可用于治疗由电压门控钠通道如Na v 1.7和/或Na v 1.8预防或改善的病症或紊乱。公开了制备这些化合物的方法。还公开了式（I）化合物的药物组合物，以及使用这些化合物和组合物的方法。