methyl (4'-nitrobiphenyl-3-yl)carboxylate | 107558-26-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: methyl (4'-nitrobiphenyl-3-yl)carboxylate
• 英文别名: methyl 4'-nitro-[1,1'-biphenyl]-3-carboxylate；methyl 4'-nitrobiphenyl-3-carboxylate；4'-nitro-biphenyl-3-carboxylic acid methyl ester；4'-Nitro-biphenyl-3-carbonsaeure-methylester；methyl 3-(4-nitrophenyl)benzoate
• CAS: 107558-26-9
• 化学式: C₁₄H₁₁NO₄
• 分子量: 257.246
• InChiKey: GKHTYTPKNDUBMT-UHFFFAOYSA-N

物化性质

• 熔点：
  116-117 °C
• 沸点：
  421.1±28.0 °C(Predicted)
• 密度：
  1.258±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.9
• 重原子数：
  19
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.07
• 拓扑面积：
  72.1
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 海关编码：
  2916399090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: Methyl 3-(4-nitrophenyl)benzoate
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

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Section 3. Composition/information on ingredients.
Ingredient name: Methyl 3-(4-nitrophenyl)benzoate
CAS number: 107558-26-9

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Section 4. First aid measures
Skin contact: Immediately wash skin with copious amounts of water for at least 15 minutes while removing
contaminated clothing and shoes. If irritation persists, seek medical attention.
Eye contact: Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical
attention.
Inhalation: Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.
Ingestion: Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.

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Section 5. Fire fighting measures
In the event of a fire involving this material, alone or in combination with other materials, use dry
powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
should be worn.

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Section 6. Accidental release measures
Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
standards.
Respiratory precaution: Wear approved mask/respirator
Hand precaution: Wear suitable gloves/gauntlets
Skin protection: Wear suitable protective clothing
Eye protection: Wear suitable eye protection
Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
for disposal. See section 12.
Environmental precautions: Do not allow material to enter drains or water courses.

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Section 7. Handling and storage
Handling: This product should be handled only by, or under the close supervision of, those properly qualified
in the handling and use of potentially hazardous chemicals, who should take into account the fire,
health and chemical hazard data given on this sheet.
Store in closed vessels.
Storage:

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Section 8. Exposure Controls / Personal protection
Engineering Controls: Use only in a chemical fume hood.
Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.

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Section 9. Physical and chemical properties
Appearance: Not specified
Boiling point: No data
No data
Melting point:
Flash point: No data
Density: No data
Molecular formula: C14H11NO4
Molecular weight: 257.2

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Section 10. Stability and reactivity
Conditions to avoid: Heat, flames and sparks.
Materials to avoid: Oxidizing agents.
Possible hazardous combustion products: Carbon monoxide, nitrogen oxides.

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Section 11. Toxicological information
No data.

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Section 12. Ecological information
No data.

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Section 13. Disposal consideration
Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
disposal authority, in accordance with national and regional regulations.

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Section 14. Transportation information
Non-harzardous for air and ground transportation.

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Section 15. Regulatory information
No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
Title III, Section 313.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  methyl (4'-nitrobiphenyl-3-yl)carboxylate 在 palladium 10% on activated carbon 、 氢气 、 O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate 、 N,N-二异丙基乙胺 作用下， 以 甲醇 、 N,N-二甲基甲酰胺 为溶剂， 反应 63.25h， 生成 methyl 4'-(2-naphthamido)biphenyl-3-carboxylate
  参考文献：
  名称：

  Synthesis and evaluation of non-basic inhibitors of urokinase-type plasminogen activator (uPA)

  摘要：

  Recent drug discovery programs targeting urokinase plasminogen activator (uPA) have resulted in non-peptidic inhibitors consisting of amidine or guanidine functional groups attached to aromatic or heteroaromatic scaffolds. There is a general problem of poor oral bioavailability of these charged inhibitors. In this paper, we report the synthesis and evaluation of a series of naphthamide and naphthalene sulfonamides as uPA inhibitors containing non-basic groups as substitute for amidine or guanidine groups. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2011.12.040
• 作为产物：
  描述：

  3-羧基苯硼酸 在 四(三苯基膦)钯 、 氯化亚砜 、 potassium carbonate 作用下， 以 乙醇 、 水 、 甲苯 为溶剂， 反应 48.0h， 生成 methyl (4'-nitrobiphenyl-3-yl)carboxylate
  参考文献：
  名称：

  Synthesis and evaluation of non-basic inhibitors of urokinase-type plasminogen activator (uPA)

  摘要：

  Recent drug discovery programs targeting urokinase plasminogen activator (uPA) have resulted in non-peptidic inhibitors consisting of amidine or guanidine functional groups attached to aromatic or heteroaromatic scaffolds. There is a general problem of poor oral bioavailability of these charged inhibitors. In this paper, we report the synthesis and evaluation of a series of naphthamide and naphthalene sulfonamides as uPA inhibitors containing non-basic groups as substitute for amidine or guanidine groups. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2011.12.040

文献信息

• Discovery and development of novel salicylate synthase (MbtI) furanic inhibitors as antitubercular agents
  作者：Laurent R. Chiarelli、Matteo Mori、Daniela Barlocco、Giangiacomo Beretta、Arianna Gelain、Elena Pini、Marianna Porcino、Giorgia Mori、Giovanni Stelitano、Luca Costantino、Margherita Lapillo、Davide Bonanni、Giulio Poli、Tiziano Tuccinardi、Stefania Villa、Fiorella Meneghetti

  DOI：10.1016/j.ejmech.2018.06.033

  日期：2018.7

  evaluation of new furan derivatives targeting Mycobacterium tuberculosis salicylate synthase (MbtI). A receptor-based virtual screening procedure was applied to screen the Enamine database, identifying two compounds, I and III, endowed with a good enzyme inhibitory activity. Considering the most active compound I as starting point for the development of novel MbtI inhibitors, we obtained new derivatives

  我们报告针对结核分枝杆菌水杨酸合酶（MbtI）的新呋喃衍生物的虚拟筛选，合成和生物学评估。应用基于受体的虚拟筛选程序筛选Enamine数据库，鉴定出具有良好酶抑制活性的两种化合物I和III。考虑到最具活性的化合物I作为开发新型MbtI抑制剂的起点，我们获得了基于呋喃支架的新衍生物。在此类SAR中，化合物1a成为迄今为止报道的最有效的MbtI抑制剂（K i  = 5.3μM ）。此外，化合物1a表现出有希望的抗 分枝杆菌活性（MIC 99 = 156μM），这可能与分枝杆菌素的生物合成抑制有关。
• Biaryl derived amide modulators of vanilloid VR1 receptor
  申请人：Codd Ellen

  公开号：US20060223837A1

  公开（公告）日：2006-10-05

  The invention is directed to novel vanilloid receptor type 1 (VR1) ligands. More specifically, the invention relates to novel biaryl-derived amides that are potent antagonists or agonists of VR1. Pharmaceutical and veterinary compositions and methods of treating mild to severe pain and various diseases using compounds of the invention are also described.

  该发明涉及新型辣椒素受体类型1（VR1）配体。更具体地，该发明涉及新型联苯基衍生酰胺，这些酰胺是VR1的有效拮抗剂或激动剂。还描述了利用该发明化合物治疗轻度至严重疼痛和各种疾病的药物和兽医组合物以及治疗方法。
• Biaryl Amino Acids and Their Use in Dna Binding Oligomers
  申请人：Howard Wilson Philip

  公开号：US20070249591A1

  公开（公告）日：2007-10-25

  Compounds of formula (1): Z′-CO-A-B—NH-Z (I) wherein: Z is H or an amino protecting group; Z′ is OH, a protected or activated hydroxyl group or Cl; A is an optionally substituted C 5-6 arylene group; and B is an optionally substituted C 5-6 arylene group.

  公式（1）的化合物：Z'-CO-A-B—NH-Z（I），其中：Z为H或氨保护基；Z'为OH，受保护或活化羟基或Cl；A为可选取代的C5-6芳基烃基；B为可选取代的C5-6芳基烃基。
• BIARYL AMINO ACIDS AND THEIR USE IN DNA BINDING OLIGOMERS
  申请人：Howard Philip Wilson

  公开号：US20110160192A1

  公开（公告）日：2011-06-30

  Compounds of formula (I): Z′-CO-A-B—NH-Z (I) wherein: Z is H or an amino protecting group; Z′ is OH, a protected or activated hydroxyl group or Cl; A is an optionally substituted C 5-6 arylene group; and B is an optionally substituted C 5-6 arylene group.

  化合物的化学式(I)：Z'-CO-A-B—NH-Z (I)，其中：Z为氢或氨基保护基；Z'为OH，受保护或活化的羟基或Cl；A为可选取代的C5-6芳基烃基；B为可选取代的C5-6芳基烃基。
• [EN] BIARYL AMINO ACIDS AND THEIR USE IN DNA BINDING OLIGOMERS<br/>[FR] ACIDES AMINES
  申请人：SPIROGEN LTD

  公开号：WO2005085177A3

  公开（公告）日：2005-11-17