4,5-二氯异噻唑-3-羧酸甲酯 | 166668-76-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 4,5-二氯异噻唑-3-羧酸甲酯
• 英文名称: methyl 4,5-dichloro-isothiazole-3-carboxylate
• 英文别名: methyl 4,5-dichloroisothiazole-3-carboxylate；4,5-dichloro-isothiazole-3-carboxylic acid methyl ester；methyl 4,5-dichloro-1,2-thiazole-3-carboxylate
• CAS: 166668-76-4
• 化学式: C₅H₃Cl₂NO₂S
• mdl: MFCD00218664
• 分子量: 212.056
• InChiKey: CICHVVTYUVANBB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  11
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  67.4
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S26,S37/39
• 危险类别码：
  R36/37/38

SDS

Name:	Methyl 4 5-dichloroisothiazole-3-carboxylate tech Material Safety Data Sheet
Synonym:
CAS:	166668-76-4

Section 1 - Chemical Product MSDS Name:Methyl 4 5-dichloroisothiazole-3-carboxylate tech Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
166668-76-4	Methyl 4,5-dichloroisothiazole-3-carbo		unlisted

Hazard Symbols: XI
Risk Phrases: 36/37/38

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
Causes respiratory tract irritation. May be harmful if inhaled.
Chronic:
Not available.

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

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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 water spray, dry chemical, carbon dioxide, or chemical foam.

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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.

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Section 7 - HANDLING and STORAGE
Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

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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# 166668-76-4: 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.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Solid
Color: white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 52 - 54 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: C5H3Cl2NO2S
Molecular Weight: 212

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Hydrogen chloride, chlorine, nitrogen oxides, carbon monoxide, oxides of sulfur, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 166668-76-4 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Methyl 4,5-dichloroisothiazole-3-carboxylate - Not listed by ACGIH, IARC, or NTP.

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Section 12 - ECOLOGICAL INFORMATION

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

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Section 14 - TRANSPORT INFORMATION

IATA
No information available.
IMO
No information available.
RID/ADR
No information available.

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 166668-76-4: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 166668-76-4 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 166668-76-4 is not listed on the TSCA inventory.
It is for research and development use only.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  4,5-二氯异噻唑-3-羧酸甲酯 在 锂硼氢 、 水 、 氯化铵 作用下， 以 四氢呋喃 为溶剂， 以17%的产率得到(4,5-dichloroisothiazol-3-yl)-methanol
  参考文献：
  名称：

  TETRAHYDROCYCLOPENTA[b] INDOLE COMPOUNDS AS ANDROGEN RECEPTOR MODULATORS

  摘要：

  当前发明提供了一种公式为：公式(I)或其药用可接受盐的化合物；包含公式(I)的化合物与适宜的载体、稀释剂或助剂的药物组合物；以及用于治疗生理紊乱的方法，特别是减少骨量、骨质疏松症、骨量减少或减少肌肉质量或力量，包括给予公式(I)的化合物，或其药用可接受盐。X-17142。

  公开号：

  US20100069404A1
• 作为产物：
  描述：

  4,5-二氯异噻唑-3-羧酸 、 三甲基硅烷化重氮甲烷 以 甲醇 、 正己烷 、 甲苯 为溶剂， 反应 0.5h， 生成 4,5-二氯异噻唑-3-羧酸甲酯
  参考文献：
  名称：

  [EN] NOVEL MACROCYCLES AS FACTOR XIA INHIBITORS
  [FR] NOUVEAUX MACROCYCLES EN TANT QU'INHIBITEURS DU FACTEUR XIA

  摘要：

  本发明提供了化合物的公式(Ia)：或其立体异构体、互变异构体或药用可接受盐，其中所有变量如本文所定义。这些化合物是选择性因子XIa抑制剂或FXIa和血浆激肽原的双重抑制剂。本发明还涉及包含这些化合物的药物组合物以及使用它们治疗血栓栓塞和/或炎症性疾病的方法。

  公开号：

  WO2013022818A1

文献信息

• [EN] NOVEL MACROCYCLES AS FACTOR XIA INHIBITORS<br/>[FR] NOUVEAUX MACROCYCLES EN TANT QU'INHIBITEURS DU FACTEUR XIA
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2013022818A1

  公开（公告）日：2013-02-14

  The present invention provides compounds of Formula (Ia): or a stereoisomer, a tautomer, or a pharmaceutically acceptable salt thereof, wherein all the variables are as defined herein. These compounds are selective factor XIa inhibitors or dual inhibitors of FXIa and plasma kallikrein. This invention also relates to pharmaceutical compositions comprising these compounds and methods of treating thromboembolic and/or inflammatory disorders using the same.

  本发明提供了化合物的公式(Ia)：或其立体异构体、互变异构体或药用可接受盐，其中所有变量如本文所定义。这些化合物是选择性因子XIa抑制剂或FXIa和血浆激肽原的双重抑制剂。本发明还涉及包含这些化合物的药物组合物以及使用它们治疗血栓栓塞和/或炎症性疾病的方法。
• HETERO-FUSED CYCLIC COMPOUND
  申请人：EISAI R&D MANAGEMENT CO., LTD.

  公开号：US20160168176A1

  公开（公告）日：2016-06-16

  A compound represented by the formula (I) or a salt thereof: wherein a ring Z is a 5 to 6-membered heteroaromatic ring having one or two heteroatoms in the ring; X 1 is a hydrogen atom, a hydroxy group, a hydroxy C 1-6 alkyl group, —B(OH) 2 , a boronate ester group, a cyclic boronate ester group, a boranyl group, a cyclic boranyl group, —BF 3 M n1 , —Sn(R 12 )(R 13 )(R 14 ), a leaving group, a carboxy group, a formyl group, or —NR 16 R 17 ; and X 2 is a hydrogen atom or —CO 2 R 18 .

  一个由化学式(I)表示的化合物或其盐：其中环Z是一个具有一个或两个杂原子的5到6元杂芳香环；X1是氢原子、羟基、羟基C1-6烷基基团、—B(OH)2、硼酸酯基团、环硼酸酯基团、硼烷基团、环硼烷基团、—BF3Mn1、—Sn(R12)(R13)(R14)、一个离去基团、一个羧基、一个甲酰基，或—NR16R17；而X2是氢原子或—CO2R18。
• 1-(Hetero)Aryl-3-Amino-Pyrrolidine Derivatives for Use as Mglur3 Antagonists
  申请人：Britton Thomas Charles

  公开号：US20080300266A1

  公开（公告）日：2008-12-04

  The present invention relates to compounds of the Formula (I) which are useful for treating conditions associated with mGluR3 receptors, such as depression, schizophrenia and migraine, pharmaceutical compositions thereof, and methods of using the same.

  本发明涉及公式（I）的化合物，其对于治疗与mGluR3受体相关的疾病，如抑郁症、精神分裂症和偏头痛，以及其制药组合物和使用方法有用。
• Tetrahydrocyclopenta[b]indole compounds as androgen receptor modulators
  申请人：Eli Lilly and Company

  公开号：US07968587B2

  公开（公告）日：2011-06-28

  The present invention provides a compound of the formula: Formula (I) or a pharmaceutically acceptable salt thereof; pharmaceutical compositions comprising a compound of Formula (I) in combination with a suitable carrier, diluent, or excipient; and methods for treating physiological disorders, particularly reduced bones mass, osteoporosis, osteopenia, or reduced muscle mass or strength, comprising administering a compound of Formula (I), or a pharmaceutically acceptable salt thereof. X-17142.

  本发明提供了一个化合物，其化学式为：化学式（I），或其药学上可接受的盐；药物组合物包括化学式（I）的化合物与适当的载体、稀释剂或赋形剂的组合；以及治疗生理疾病的方法，尤其是骨量减少、骨质疏松症、骨质疏松症或肌肉量或力量减少，包括给予化学式（I）的化合物或其药学上可接受的盐。X-17142。
• 1-(hetero)aryl-3-amino-pyrrolidine derivatives for use as mGluR3 antagonists
  申请人：Eli Lilly and Company

  公开号：US07868014B2

  公开（公告）日：2011-01-11

  The present invention relates to compounds of the Formula (I) which are useful for treating conditions associated with mGluR3 receptors, such as depression, schizophrenia and migraine, pharmaceutical compositions thereof, and methods of using the same.

  本发明涉及式(I)的化合物，其对与mGluR3受体有关的病症，如抑郁症、精神分裂症和偏头痛具有治疗作用，以及其制药组合物和使用方法。