5-(苄氧基)-1H-吲哚-2-羧肼 | 20948-66-7

• 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: 5-(苄氧基)-1H-吲哚-2-羧肼
• 英文名称: 5-benzyloxy-indole-2-carboxylic acid hydrazide
• 英文别名: 5-(benzyloxy)-1H-indole-2-carbohydrazide；5-phenylmethoxy-1H-indole-2-carbohydrazide
• CAS: 20948-66-7
• 化学式: C₁₆H₁₅N₃O₂
• mdl: MFCD02180366
• 分子量: 281.314
• InChiKey: YGOLZPODGJLAAW-UHFFFAOYSA-N

物化性质

• 熔点：
  219-221

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  21
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.062
• 拓扑面积：
  80.1
• 氢给体数：
  3
• 氢受体数：
  3

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
• 海关编码：
  2933990090

SDS

Name:	5-(Benzyloxy)-1h-indole-2-carbohydrazide 97% Material Safety Data Sheet
Synonym:	5-Bezyloxyindole-2-carbohydrazid
CAS:	20948-66-7

Section 1 - Chemical Product MSDS Name:5-(Benzyloxy)-1h-indole-2-carbohydrazide 97% Material Safety Data Sheet
Synonym:5-Bezyloxyindole-2-carbohydrazid

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
20948-66-7	5-(Benzyloxy)-1H-indole-2-carbohydrazi	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# 20948-66-7: 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: 219 - 221 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: C16H15N3O2
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# 20948-66-7 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
5-(Benzyloxy)-1H-indole-2-carbohydrazide - 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# 20948-66-7: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 20948-66-7 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 20948-66-7 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：

  5-(苄氧基)-1H-吲哚-2-羧肼 在 diphosphorus pentasulfide 、 一水合肼 作用下， 以 吡啶 、 N,N-二甲基甲酰胺 为溶剂， 反应 43.0h， 生成 7-Benzyloxy-1-<(3,5-dimethyl)pyrazol-1-yl>pyridazino<4,5-a>indole
  参考文献：
  名称：

  新型吲哚和哒嗪并吲哚类似物 - 作为磷酸二酯酶抑制剂和血小板聚集抑制剂的合成和研究

  摘要：

  本文介绍了新吲哚、哒嗪 [4,5-b] 吲哚和哒嗪 [4,5-a] 吲哚类似物的合成，以及它们作为从狗身上分离的不同磷酸二酯酶抑制剂的“体外”活性研究心脏组织、狗主动脉和牛血小板；还包括研究它们作为豚鼠全血血小板聚集抑制剂的活性，其中 ADP 和花生四烯酸 (AA) 作为前聚集剂。所选化合物8-苄氧基-3,4-二氢-1-(3,4,5-三甲氧基)苄叉氨基哒嗪[4,5-b]吲哚14g,和8-苄氧基-4-[(3,5-二甲基) pyrazolyl] pyridazino [4,5-b] indole 20 作为潜在的吲哚 20 表现出有趣的特征，具有作为聚集抑制剂的互补、有益活性，这些活性可能与 PDE 的抑制有关。

  DOI：

  10.1002/ardp.19953281002
• 作为产物：
  描述：

  5-苄氧基吲哚-2-甲酸乙酯 在 一水合肼 作用下， 以 乙醇 为溶剂， 反应 3.0h， 生成 5-(苄氧基)-1H-吲哚-2-羧肼
  参考文献：
  名称：

  Calothrixins 和 Ellipticines 的多样性导向合成

  摘要：

  通过四乙酸铅介导的氧化重排邻羟基酮单酰基腙，利用邻二酰基芳烃作为关键中间体的一锅形成，完成了calothrixins和玫瑰树碱的不同合成。

  DOI：

  10.1002/ejoc.201402837

文献信息

• Synthesis of new indoyl-1,3,4-oxadiazole and oxadiazine derivatives. Potential monoamine oxidase inhibitor activity
  作者：Silvia Pérez、Berta Lasheras、Carmen Oset、Antonio Monge

  DOI：10.1002/jhet.5570340523

  日期：1997.9

  New indolyl-1,3,4-oxadiazole and oxadiazine derivatives were prepared as reversible monoamine oxidase inhibitors. The compound 5-(3-methylindolyl)-1,3,4-oxadiazol-2(3H)one was shown to be a good monoamine oxidase B inhibitor.

  制备了新的吲哚基-1,3,4-恶二唑和恶二嗪衍生物作为可逆的单胺氧化酶抑制剂。化合物5-（3-甲基吲哚基）-1,3,4-恶二唑-2（3 H）one被证明是一种良好的单胺氧化酶B抑制剂。
• Sinnur, K. H.; Siddappa, S.; Hiremath, Shivayogi P., Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 1986, vol. 25, p. 716 - 720
  作者：Sinnur, K. H.、Siddappa, S.、Hiremath, Shivayogi P.、Purohit, Muralidhar G.

  DOI：——

  日期：——
• A Simple Preparation of 4-Oxo-3,4-dihydro-5<i>H</i>-pyridazino[4,5-<i>b</i>]indoles
  作者：A. Monge、I. Aldana、I. Lezamiz、E. Fernández-Alvarez

  DOI：10.1055/s-1984-30765

  日期：——
• HIREMATH S. P.; MRUTHYUNJAYASWAMY B. H. M.; PYROHIT M. G., INDIAN J. CHEM., 1978, B16, NO 9, 789-792
  作者：HIREMATH S. P.、 MRUTHYUNJAYASWAMY B. H. M.、 PYROHIT M. G.

  DOI：——

  日期：——
• MONGE, A.;ALDANA, I.;LEZAMIZ, I.;FERNANDEZ-ALVAREZ, F., SYNTHESIS, BRD, 1984, N 2, 160-161
  作者：MONGE, A.、ALDANA, I.、LEZAMIZ, I.、FERNANDEZ-ALVAREZ, F.

  DOI：——

  日期：——