乙基二甲氧基喹啉羟酸酯 | 23659-85-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吲哚及其衍生物
• 中文名称: 乙基二甲氧基喹啉羟酸酯
• 英文名称: ethyl 3-hydroxy-4,6-dimethoxylindolin-2-one-3-carboxylate
• 英文别名: 3-Ethoxycarbonyl-3-hydroxy-4,6-dimethoxy-oxindol；3-hydroxy-4,6-dimethoxy-2-oxo-2,3-dihydro-indole-3-carboxylic acid ethyl ester；Ethyl 3-hydroxy-4,6-dimethoxy-2-oxoindoline-3-carboxylate；ethyl 3-hydroxy-4,6-dimethoxy-2-oxo-1H-indole-3-carboxylate
• CAS: 23659-85-0
• 化学式: C₁₃H₁₅NO₆
• 分子量: 281.265
• InChiKey: PCCZQYRIWLXVNZ-UHFFFAOYSA-N

物化性质

• 沸点：
  476.9±45.0 °C(Predicted)
• 密度：
  1.348±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.4
• 重原子数：
  20
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  94.1
• 氢给体数：
  2
• 氢受体数：
  6

安全信息

• 危险品标志：
  Xi
• 危险类别码：
  R36/37/38
• 海关编码：
  2933790090
• 安全说明：
  S26,S37/39

SDS

Name:	Ethyl 3-hydroxy-4 6-dimethoxy-2-oxoindoline-3-carboxylate 97% Material Safety Data Sheet
Synonym:
CAS:	23659-85-0

Section 1 - Chemical Product MSDS Name:Ethyl 3-hydroxy-4 6-dimethoxy-2-oxoindoline-3-carboxylate 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
23659-85-0	Ethyl 3-hydroxy-4,6-dimethoxy-2-oxoind	97%	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# 23659-85-0: 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: off-white - grey - white crystalline solid
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 189 - 191 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: C13H15NO6
Molecular Weight: 281

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Not available.

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 23659-85-0 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Ethyl 3-hydroxy-4,6-dimethoxy-2-oxoindoline-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# 23659-85-0: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 23659-85-0 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 23659-85-0 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：

  乙基二甲氧基喹啉羟酸酯 在 sodium tetrahydroborate 、 溶剂黄146 作用下， 以 1,4-二氧六环 为溶剂， 反应 3.5h， 生成 N-tert-Butyl-2-(4,6-dimethoxy-3-methyl-1H-indol-2-yl)-2-oxo-acetamide
  参考文献：
  名称：

  一些4,6-二甲氧基吲哚与草酰氯的反应

  摘要：

  使3-（4'-氯苯基）-4,6-二甲氧基吲哚1与草酰氯反应，以不同比例根据溶剂和反应温度得到相应的2-和7-乙二酰氯衍生物。乙醛酰氯2和3分别转化为相关的乙醛酸，也分别转化为各种乙醛酸酯和酰胺4和5。

  DOI：

  10.1016/0040-4020(96)00441-3
• 作为产物：
  描述：

  3,5-二甲氧基苯胺 、 酮基丙二酸二乙酯 以85%的产率得到乙基二甲氧基喹啉羟酸酯
  参考文献：
  名称：

  含吲哚环系统的大环配体的合成

  摘要：

  已经合成了2,7-二甲酰基-3-甲基-4,6-二甲氧基吲哚（6），并通过金属模板反应将其转化为大环配合物（10-12）。

  DOI：

  10.1016/s0040-4039(00)92806-5

文献信息

• Black, David St. C.; Rothnie, Neil E.; Wong Laurence C. H., Australian Journal of Chemistry, 1983, vol. 36, # 12, p. 2407 - 2412
  作者：Black, David St. C.、Rothnie, Neil E.、Wong Laurence C. H.

  DOI：——

  日期：——
• BLACK D. S. C.; ROTHNIE N. E.; WONG L. C. H., TETRAHEDRON LETT., 1980, 21, NO 19, 1883-1886
  作者：BLACK D. S. C.、 ROTHNIE N. E.、 WONG L. C. H.

  DOI：——

  日期：——
• Synthesis of macrocyclic ligands containing the indole ring system
  作者：David St.C. Black、Neil E. Rothnie、Laurence C.H. Wong

  DOI：10.1016/s0040-4039(00)92806-5

  日期：1980.1

  2,7-Diformyl-3-methyl-4,6-dimethoxyindole (6) has been synthesized and converted by metal template reactions into the macrocyclic complexes (10–12).

  已经合成了2,7-二甲酰基-3-甲基-4,6-二甲氧基吲哚（6），并通过金属模板反应将其转化为大环配合物（10-12）。
• Reaction of some 4,6-dimethoxyindoles with oxalyl chloride
  作者：David StC. Black、Naresh Kumar、Darryl B. McConnell

  DOI：10.1016/0040-4020(96)00441-3

  日期：1996.6

  3-(4′-Chlorophenyl)-4,6-dimethoxyindole 1 undergoes reaction with oxalyl chloride to give the corresponding 2-and 7-glyoxyloyl chloride derivatives in differing proportions depending on the solvent and reaction temperature. The glyoxyloyl chlorides 2 and 3 were converted into the related glyoxylic acids, and also a wide range of glyoxylic esters and amides 4 and 5 respectively.

  使3-（4'-氯苯基）-4,6-二甲氧基吲哚1与草酰氯反应，以不同比例根据溶剂和反应温度得到相应的2-和7-乙二酰氯衍生物。乙醛酰氯2和3分别转化为相关的乙醛酸，也分别转化为各种乙醛酸酯和酰胺4和5。