2-乙基-3-(2-乙氧基-2-氧代乙基)-5-甲基-1H-吡咯-2,4-二羧酸-4-苄酯 | 52887-35-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 2-乙基-3-(2-乙氧基-2-氧代乙基)-5-甲基-1H-吡咯-2,4-二羧酸-4-苄酯
• 中文别名: 四苄基二乙基-3-(2-乙氧基-2-乙酰基)-5-甲基-1H-吡咯-2,4-二羧酸
• 英文名称: Ethyl 4-benzyloxycarbonyl-3-ethoxycarbonylmethyl-5-methylpyrrole-2-carboxylate
• 英文别名: Benzyl-2-methyl-4-carbethoxymethyl-5-carbethoxypyrrol-3-carboxylat；3-ethoxycarbonylmethyl-5-methyl-pyrrole-2,4-dicarboxylic acid-2-ethyl ester-4-benzyl ester；3-Aethoxycarbonylmethyl-5-methyl-pyrrol-2,4-dicarbonsaeure-2-aethylester-4-benzylester；benzyl 5-carbethoxy-4-carbethoxymethyl-2-methylpyrrole-3-carboxylate；4-benzyl 2-ethyl 3-(2-ethoxy-2-oxoethyl)-5-methyl-1H-pyrrole-2,4-dicarboxylate；4-O-benzyl 2-O-ethyl 3-(2-ethoxy-2-oxoethyl)-5-methyl-1H-pyrrole-2,4-dicarboxylate
• CAS: 52887-35-1
• 化学式: C₂₀H₂₃NO₆
• 分子量: 373.406
• InChiKey: SUOIGDNKOOZTNL-UHFFFAOYSA-N

物化性质

• 熔点：
  123-124 °C
• 沸点：
  548.1±50.0 °C(Predicted)
• 密度：
  1.218±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  27
• 可旋转键数：
  11
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  94.7
• 氢给体数：
  1
• 氢受体数：
  6

安全信息

• 安全说明：
  S24/25
• 海关编码：
  2933990090

SDS

Name:	4-Benzyl Material Safety Data Sheet
Synonym:
CAS:	52887-35-1

Section 1 - Chemical Product MSDS Name:4-Benzyl Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
52887-35-1	4-Benzyl 2-ethyl 3-(2-ethoxy-2-oxoethy	97%	unlisted

Hazard Symbols: None Listed.
Risk Phrases: None Listed.

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Not available.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
May cause 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.
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:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 52887-35-1: 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: 110 - 112 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: C20H23NO6
Molecular Weight: 373

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

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 52887-35-1 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4-Benzyl 2-ethyl 3-(2-ethoxy-2-oxoethyl)-5-methyl-1H-pyrrole-2,4-dicarboxylate - 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: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 52887-35-1: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 52887-35-1 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 52887-35-1 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：

  2-乙基-3-(2-乙氧基-2-氧代乙基)-5-甲基-1H-吡咯-2,4-二羧酸-4-苄酯 在 sodium hydroxide 、 乙醇 、 镍 、 甘油 、 甲苯 、 间苯二酚 作用下， 100.0~230.0 ℃ 、9.81 MPa 条件下， 生成 2,4-二甲基吡咯-3,5-二羧酸二乙酯
  参考文献：
  名称：

  805.合成卟啉的ββ'-取代吡咯中间体的一般路线

  摘要：

  DOI：

  10.1039/jr9520004176
• 作为产物：
  描述：

  1,3-丙酮二羧酸二乙酯 、 亚硝酸异戊酯 在 盐酸 作用下， 生成 2-乙基-3-(2-乙氧基-2-氧代乙基)-5-甲基-1H-吡咯-2,4-二羧酸-4-苄酯
  参考文献：
  名称：

  805.合成卟啉的ββ'-取代吡咯中间体的一般路线

  摘要：

  DOI：

  10.1039/jr9520004176

文献信息

• Transformation of a monovinylporphyrin to benzoporphyrins via Diels-Alder adducts
  作者：Paul Yon-Hin、Tilak P. Wijesekera、David Dolphin

  DOI：10.1016/s0040-4039(01)93324-6

  日期：——

  β-unsubstituted-β′-vinylporphyrin has been synthesized which reacted with an excess of acetylenedicarboxylate ester to give monobenzoporphyrins in high yield. Evidence that suggests an isomerization of the initial adduct to a new porphyrin enroute to the benzoporphyrin is presented.

  已经合成了β-未取代的-β'-乙烯基卟啉，其与过量的乙炔二羧酸酯反应以高收率得到单苯并卟啉。提出的证据表明初始加合物异构化为新的卟啉，并途经苯并卟啉。
• An efficient route to vinylporphyrins
  作者：Paul Yon-Hin、Tilak Wijesekera、David Dolphin

  DOI：10.1139/v90-289

  日期：1990.10.1

  The use of 1-bromo-19-methylbiladienes-ac in the synthesis of vinylporphyrins is described. The effect of the vinyl precursors on the reactions of the dipyrromethene intermediates and the construction of the linear tetrapyrrole are discussed. High-yield syntheses of a methylvinylporphyrin, an H-vinyl analogue, as well as two A,C-divinylporphyrins are presented. Keywords: pyrrole, dipyrromethene, acetoxyethylpyrrole

  描述了 1-bromo-19-methylbiladienes-ac 在乙烯基卟啉合成中的应用。讨论了乙烯基前体对二吡咯亚甲基中间体反应和线性四吡咯结构的影响。介绍了甲基乙烯基卟啉、H-乙烯基类似物以及两种 A,C-二乙烯基卟啉的高产合成。关键词：吡咯，二吡咯亚甲基，乙酰氧基乙基吡咯，氯乙基吡咯，双二烯-ac，卟啉，乙烯基卟啉，苯并卟啉，脱羧，酯交换。
• YON-HIN, PAUL;WIJESEKERA, TILAK;DOLPHIN, DAVID, CAN. J. CHEM., 68,(1990) N0, C. 1867-1875
  作者：YON-HIN, PAUL、WIJESEKERA, TILAK、DOLPHIN, DAVID

  DOI：——

  日期：——
• US4774339A
  申请人：——

  公开号：US4774339A

  公开（公告）日：1988-09-27