4-(3-硝基苯基)苯甲酸甲酯 | 89900-93-6

• 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: 4-(3-硝基苯基)苯甲酸甲酯
• 英文名称: 3'-nitro-[1,1'-biphenyl]-4-carboxylic acid methyl ester
• 英文别名: 4'-methylbenzoate-3-nitro-biphenyl；methyl 3’-nitro-[1,1’-biphenyl]-4-carboxylate；4-carboxymethyl-3'-nitrobiphenyl；methyl 3'-nitro-biphenyl-4-carboxylate；3'-Nitro-biphenyl-4-carboxylic acid methyl ester；3'-Nitro-biphenyl-4-carbonsaeure-methylester；Methyl 4-(3-nitrophenyl)benzoate
• CAS: 89900-93-6
• 化学式: C₁₄H₁₁NO₄
• 分子量: 257.246
• InChiKey: PMHCOLXQSXMKJJ-UHFFFAOYSA-N

物化性质

• 熔点：
  144-146°
• 沸点：
  409.2±38.0 °C(Predicted)
• 密度：
  1.258±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 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

• 危险等级：
  IRRITANT
• 海关编码：
  2916399090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: Methyl 4-(3-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 4-(3-nitrophenyl)benzoate
CAS number: 89900-93-6

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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：

  4-(3-硝基苯基)苯甲酸甲酯 在 吡啶 、 palladium 10% on activated carbon 、 benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate 、 氢气 、 sodium hydroxide 作用下， 以 1,4-二氧六环 、 甲醇 、 aq. phosphate buffer 、 二氯甲烷 、 水 、 乙酸乙酯 、 N,N-二甲基甲酰胺 为溶剂， 反应 174.08h， 生成 4-(2-methoxy-4-(1-((3'-(methylsulfonamido)-[1,1'-biphenyl]-4-carboxamido)oxy)ethyl)-5-nitrophenoxy)butanoic acid
  参考文献：
  名称：

  新型光活化组蛋白脱乙酰基酶抑制剂的合成和生物学评估。

  摘要：

  基于异羟肟酸的组蛋白脱乙酰基酶抑制剂（HDACi）是一类表观遗传药物，对包括血管成形术后介导的新内膜增生（NIH）在内的几种疾病都有潜在的广泛治疗应用。为了在NIH药物洗脱球囊导管（DEBc）血管成形术治疗中安全且成功地使用HDACi，需要对目标血管部位HDACi的释放进行精确的时空控制。我们旨在开发和表征新型光敏性HDACi（metacept-3 1），作为DEBc的潜在涂层剂。 Metacept-3 1被笼罩着对光不稳定的保护基（PPG），以合成新型UV365nm活性HDACi，笼养的metacept-3 15。笼metacept-3的转化率15到有源/天然metacept-3 1通过UV365nm在显著数量和在毫瓦（MW）范围UV365nm功率电平实现的。 对笼中的metacept-3 15进行UV365nm活化前后的生物学活性的体外评估发现，暴露于短时间，mW范围的UV365nm的

  DOI：

  10.1016/j.bmcl.2020.127291
• 作为产物：
  描述：

  4-氨基苯甲酸甲酯 在 亚硝酸特丁酯 、 palladium diacetate 作用下， 以 四氢呋喃 、 乙醇 为溶剂， 反应 25.25h， 生成 4-(3-硝基苯基)苯甲酸甲酯
  参考文献：
  名称：

  Aryldiazonium Tetrafluoroborate Salts as Green and Efficient Coupling Partners for the Suzuki–Miyaura Reaction: From Optimisation to Mole Scale

  摘要：

  The use of aryldiazonium tetrafluoroborate salts as coupling partners in the Suzuki-Miyaura reaction was investigated from a process chemistry perspective including safety evaluation, solvent and catalyst screening and multivariate factor optimisation. Optimised conditions were applied to a range of substrates to evaluate the scope and limitations of the reaction, and one example was carried out on mole scale to demonstrate the practicality and scalability of the process.

  DOI：

  10.1021/op5002353

文献信息

• [EN] HEPATITIS B CORE PROTEIN ALLOSTERIC MODULATORS<br/>[FR] MODULATEURS ALLOSTÉRIQUES DES PROTÉINES DU NOYAU DE L'HÉPATITE B
  申请人：UNIV INDIANA RES & TECH CORP

  公开号：WO2015138895A1

  公开（公告）日：2015-09-17

  ABSTRACT The present disclosure provides, in part, compounds having allosteric effector properties against Hepatitis B virus Cp. Also provided herein are methods of treating viral infections, such as hepatitis B, comprising administering to a patient in need thereof a disclosed compound.

  摘要 本公开提供了部分具有对乙型肝炎病毒Cp具有变构效应的化合物。本文还提供了治疗病毒感染（如乙型肝炎）的方法，包括向需要的患者施用所述化合物。
• Thiazolopyrimidine derivatives
  申请人：Daiichi Pharmaceutical Co., Ltd.

  公开号：US05599813A1

  公开（公告）日：1997-02-04

  Thiazolopyrimidine derivatives represented by the formula ##STR1## and salts thereof are provided, which are characterized by a carboxamide residue substituted with R.sup.4 and R.sup.5. The derivatives and salts thereof exhibit antiangiogenic activity and are useful for treatment and cure of diseases, the development of which may be related to angiogenesis, including diabetic retinopathy, various chronic inflammation conditions, growth or metastasis of malignant solid tumors, rheumatism and psoriasis.

  提供了由公式##STR1##表示的噻唑吡咯啉衍生物及其盐，其特征在于带有R.sup.4和R.sup.5取代的羧酰胺残基。这些衍生物及其盐表现出抗血管生成活性，并可用于治疗和治愈可能与血管生成有关的疾病，包括糖尿病视网膜病变、各种慢性炎症症状、恶性实体肿瘤的生长或转移、风湿病和牛皮癣。
• Oxidative cyclisation of diphenyl-2 carboxylic acid
  作者：G.W. Kenner、M.A. Murray、C.M.B. Tylor

  DOI：10.1016/0040-4020(57)88048-x

  日期：1957.1

  carboxylic acid to the lactone (II; R = H) has been accomplished by oxidation with chromic acid or hydrogen peroxide and its derivatives, by decomposition of the diacyl peroxide derived from this acid, and by electrolysis of its sodium salts. From the effects of several 3′-substituents (R = OMe, NHCOCH3, CH, NO2) on these reactions it has been concluded that the oxidations with chromic acid and hydrogen

  通过用铬酸或过氧化氢及其衍生物氧化，分解由该酸衍生的二酰基过氧化物并对其钠进行电解，可以完成二苯基-2羧酸脱氢成内酯（II； R = H）的反应。盐。从几种3'取代基（R = OMe，NHCOCH 3，CH，NO 2）对这些反应的影响，可以得出结论，铬酸和过氧化氢等的氧化是通过氧化剂与羧酸的连接而进行的。基团和相邻环中随后的阳离子类化合物取代。自由基（III）被认为是另外两个环化中的中间体。
• [EN] 1, 3, 4-BENZOTRIAZEPIN-2-ONE SALTS AND THEIR USE AS CCK RECEPTOR LIGANDS<br/>[FR] SELS DE 1,3,4-BENZOTRIAZEPINE ET LEUR UTILISATION COMME LIGANDS DU RECEPTEUR DE CCK
  申请人：JOHNSON & JOHNSON

  公开号：WO2004101533A1

  公开（公告）日：2004-11-25

  This invention relates to pharmaceutically acceptable salts of compounds of formula (I) wherein: W is N or N+-O-; R2 is an optionally substituted C1 to C18 hydrocarbyl group wherein up to three C atoms may optionally be replaced by N, O and/or S atoms. R3 is -(CR11R12)m-X-(CR13R14)p-R9; m is 0, 1, 2, 3 or 4; p is 0, 1 or 2; X is a bond, -CR15=CR16-, -C≡C-, C(O)NH, NHC(O), C(O)NMe, NMeC(O), C(O)O, NHC(O)NH, NHC(O)O, OC(O)NH, NH, O, CO, SO2, SO2NH, C(O)NHNH, R9 is H ; C1 to C6 alkyl ; or phenyl, naphthyl, pyridyl, benzimidazolyl, indazolyl, quinolinyl, isoquinolinyl, tetrahydroisoquinolinyl, indolinyl, isoindolinyl, indolyl, isoindolyl or 2-pyridonyl substituted with -L-Q. R4 is an optionally substituted C1 to C18 hydrocarbyl group wherein up to three C atoms may optionally be replaced by N, O and/or S atoms ; and Such salts are useful, for example, for the treatment of gastrin related disorders.

  该发明涉及公式（I）化合物的药用可接受盐，其中：W为N或N+-O-；R2为可选择取代的C1至C18烃基团，其中最多三个C原子可选择地被N、O和/或S原子取代。R3为-(CR11R12)m-X-(CR13R14)p-R9；m为0、1、2、3或4；p为0、1或2；X为键、-CR15=CR16-、-C≡C-、C(O)NH、NHC(O)、C(O)NMe、NMeC(O)、C(O)O、NHC(O)NH、NHC(O)O、OC(O)NH、NH、O、CO、SO2、SO2NH、C(O)NHNH；R9为H、C1至C6烷基或苯基、萘基、吡啶基、苯并咪唑基、吲哚基、喹啉基、异喹啉基、四氢异喹啉基、吲哚啉基、异吲哚啉基、吲哚基、异吲哚基或2-吡啶酰基，取代为-L-Q。R4为可选择取代的C1至C18烃基团，其中最多三个C原子可选择地被N、O和/或S原子取代；这些盐可用于治疗胃泌素相关疾病。
• Fast Suzuki–Miyaura Cross-Coupling Reaction with Hexacationic Triarylphosphine Bn-Dendriphos as Ligand
  作者：Dennis J. M. Snelders、Robert Kreiter、Judith J. Firet、Gerard van Koten、Robertus J. M. Klein Gebbink

  DOI：10.1002/adsc.200700366

  日期：2008.1.25

  The application of hexa[(dimethylamino)methyl]-functionalized triphenylphosphine (1) and its benzylammonium salt, Bn-Dendriphos (2), in the Suzuki–Miyaura cross-coupling of aryl bromides with arylboronic acids is described. The 3,5-bis[(benzyldimethylammonio)methyl] substitution pattern in 2 leads to a rate enhancement compared to both the non-ionic parent compound 1 and triphenylphospine (PPh3) itself

  描述了六[（二甲基氨基）甲基]官能化的三苯基膦（1）及其苄基铵盐Bn- Dendrisphos（2）在芳烃溴化物与芳基硼酸的Suzuki-Miyaura交叉偶联中的应用。的3,5-双[（benzyldimethylammonio）甲基]取代在图案2所导致相比，无论所述非离子母体化合物的速率增强1和三苯基膦（PPH 3）本身。同时，即使在膦/钯比为1时，所得的催化物质也对钯黑形成稳定。这些观察结果归因于膦配体的骨架中总共存在六个铵基，据推测导致不饱和膦-钯络合物。