5-硝基-3-苯基-1H-吲哚-2-羧酸 | 14182-37-7

• 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-硝基-3-苯基-1H-吲哚-2-羧酸
• 英文名称: 5-nitro-3-phenyl-1H-indole-2-carboxylic acid
• 英文别名: 5-nitro-3-phenylindole-2-carboxylic acid；5-nitro-3-phenyl-indole-2-carboxylic acid；5-nitro-3-phenyl-1H-indol-2-carboxylic acid；5-Nitro-3-phenylindol-2-carbonsaeure
• CAS: 14182-37-7
• 化学式: C₁₅H₁₀N₂O₄
• 分子量: 282.255
• InChiKey: BMZNTPXQZKYUKD-UHFFFAOYSA-N

物化性质

• 熔点：
  290(dec.)
• 沸点：
  553.4±50.0 °C(Predicted)
• 密度：
  1.473±0.06 g/cm3(Predicted)
• 溶解度：
  >42.3 [ug/mL]

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  21
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  98.9
• 氢给体数：
  2
• 氢受体数：
  4

安全信息

• 危险品标志：
  Xi
• 危险类别码：
  R36/37/38
• 海关编码：
  2933990090

SDS

Name:	5-Nitro-3-phenyl-1h-indole-2-carboxylic acid 97% Material Safety Data Sheet
Synonym:
CAS:	14182-37-7

Section 1 - Chemical Product MSDS Name:5-Nitro-3-phenyl-1h-indole-2-carboxylic acid 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
14182-37-7	5-Nitro-3-phenyl-1H-indole-2-carboxyli	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# 14182-37-7: 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: brown
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 290 deg C(decom)
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: C15H10N2O4
Molecular Weight: 282

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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:
Nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 14182-37-7 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
5-Nitro-3-phenyl-1H-indole-2-carboxylic acid - 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# 14182-37-7: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 14182-37-7 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 14182-37-7 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：

  L-蛋氨酸甲酯盐酸盐 、 5-硝基-3-苯基-1H-吲哚-2-羧酸 在 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 3-羟基-1,2,3-苯并三嗪-4(3H)-酮 、 N,N-二异丙基乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 19.0h， 以82%的产率得到Methyl (2S)-4-methylsulfanyl-2-[(5-nitro-3-phenyl-1H-indole-2-carbonyl)amino]butyrate
  参考文献：
  名称：

  Novel benzothienyl or indole derivatives, preparation and use thereof as inhibitors of prenyl transferase proteins

  摘要：

  该发明涉及一般式（1）的化合物，其中，特别是；W代表H，SO2R5.CO(CH2)nR5，(CH2)nR6，CS(CH2)nR5；X代表S或NH；Y代表(CH2)p，CO，(CH2)pCO，CH═CH—CO；Z代表杂环，咪唑，苯并咪唑，异噁唑，四唑，噁二唑，硫唑，吡啶，喹唑啉，喹喔啉，喹啉，噻吩；R1代表COOR6，CONR6R7，CO—NH—CH(R6)—COOR7，CH2NR6R7，CH2OR6，(CH2)pR6，CH═CHR6；R2特指氢，C1-C10烷基，取代或未取代苯基；R5和R6代表氢，C1—C6烷基；R5代表取代或未取代苯基或萘基；R6和R7，相同或不同，代表氢，C1—C15烷基，杂环，芳基；n表示0到10；p表示1到6。

  公开号：

  US20040204417A1
• 作为产物：
  描述：

  2,2,2-trifluoro-1-(6-nitro-2-phenylindolizin-3-yl)ethanone 、 乙醇 、 氢氧化钾 以85%的产率得到
  参考文献：
  名称：

  BABAEV, E. V.;BOBROVSKIJ, S. I.;BUNDEL, YU. G., XIMIYA GETEROTSIKL. SOED.,(1988) N 11, S. 1570

  摘要：

  DOI：

文献信息

• Substituted indole-2-carboxylic acid benzylidene-hydrazides and analogs as activators of caspases and inducers of apoptosis and the use thereof
  申请人：——

  公开号：US20020128292A1

  公开（公告）日：2002-09-12

  The present invention is directed to substituted indole-2-carboxylic acid benzylidene-hydrazides and analogs thereof, represented by the general Formula I: 1 wherein X, Ar 1 , R 2 -R 6 and R 12 are defined herein. The present invention also relates to the discovery that compounds having Formula I are activators of caspases and inducers of apoptosis. The compounds of this invention may be used to induce cell death in a variety of clinical conditions in which uncontrolled growth and spread of abnormal cells occurs.

  本发明涉及取代的吲哚-2-羧酸亚苄基肼及其类似物，其由通式I表示： 1 其中X，Ar 1 ，R 2 -R 6 和R 12 的定义如本文中所述。本发明还涉及发现具有I式的化合物是半胱天冬酶的激活剂和凋亡的诱导剂。本发明的化合物可用于诱导在异常细胞不受控制的生长和扩散发生的多种临床状况中的细胞死亡。
• The reduction of aromatic nitro groups on solid supports using sodium hydrosulfite (Na2S2O4)
  作者：Randall A Scheuerman、David Tumelty

  DOI：10.1016/s0040-4039(00)00959-x

  日期：2000.8

  An improved method for reducing aromatic nitro compounds on solid-phase supports using sodium hydrosulfite is presented. Conditions have been optimized to enable the use of this reagent for reductions on both polyethyleneglycol-polystyrene (PEG) resins and traditional polystyrene (PS) resins.

  提出了一种使用亚硫酸氢钠还原固相载体上芳族硝基化合物的改进方法。已对条件进行了优化，以使该试剂可用于还原聚乙二醇-聚苯乙烯（PEG）树脂和传统聚苯乙烯（PS）树脂。
• Lipid probes and uses thereof
  申请人：THE SCRIPPS RESEARCH INSTITUTE

  公开号：US10168342B2

  公开（公告）日：2019-01-01

  Disclosed herein are methods, compositions, probes, assays and kits for identifying a lipid binding protein as a drug binding target. Also disclosed herein are methods, compositions, and probes for mapping a ligand binding site on a lipid binding protein, identification of lipid binding proteins, generating drug-lipid binding protein profiles, high throughput drug screening, and identification of drugs as potential lipid binding protein ligands.

  披露了用于识别脂质结合蛋白作为药物结合靶点的方法、组合物、探针、检测和试剂盒。此外，还披露了用于绘制脂质结合蛋白上的配体结合位点、识别脂质结合蛋白、生成药物-脂质结合蛋白轮廓、高通量药物筛选以及识别作为潜在脂质结合蛋白配体的药物的方法、组合物和探针。
• [DE] INDOL DERIVATIVE ALS INHIBITOREN DER LÖSLICHEN ADENYLATZYKLASE<br/>[EN] INDOL DERIVATIVES AS INHIBITORS OF SOLUBLE ADENYLYL CYCLASE<br/>[FR] DERIVES D'INDOLE EN TANT QU'INHIBITEURS DE L'ADENYLATE CYCLASE SOLUBLE
  申请人：SCHERING AG

  公开号：WO2006032541A1

  公开（公告）日：2006-03-30

  Die Erfindung betrifft Verbindungen der allgemeinen Formel (I) sowie deren Herstellung und Verwendung als Medikament.

  这项发明涉及一般式(I)的连接物，以及其制备和用作药物的用途。
• Inhibitors of soluble adenylate cyclase
  申请人：Nguyen Duy

  公开号：US20060074084A1

  公开（公告）日：2006-04-06

  The invention relates to compounds of general formula I as well as their production and use as a medication.

  该发明涉及一般式I的化合物，以及它们的制备和用作药物的用途。