4-(苯甲酰基氨基)苯甲酸 | 582-80-9

• 物质功能分类: 有机原料 - 氨基化合物 - 酰胺类化合物
• 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-(苯甲酰基氨基)苯甲酸
• 中文别名: 4-(苯基羰基氨基)苯甲酸；4-[(氧代-苯基甲基)氨基]苯甲酸；苯甲酸,4-(苯甲酰氨基)-；4-(苯甲酰氨基)苯甲酸
• 英文名称: p-benzamidobenzoic acid
• 英文别名: 4-benzamidobenzoic acid；4-(benzoylamino)benzoic acid
• CAS: 582-80-9
• 化学式: C₁₄H₁₁NO₃
• mdl: MFCD00451153
• 分子量: 241.246
• InChiKey: UZKKMWJMAJGMPF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  18
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  66.4
• 氢给体数：
  2
• 氢受体数：
  3

安全信息

• 危险等级：
  IRRITANT
• 海关编码：
  2924299090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  存储条件：室温、干燥密封

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4-(Benzoylamino)benzoic acid
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: 4-(Benzoylamino)benzoic acid
CAS number: 582-80-9

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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: C14H11NO3
Molecular weight: 241.2

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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-(苯甲酰基氨基)苯甲酸 在 硫酸 作用下， 生成 对氨基苯甲酸
  参考文献：
  名称：

  Brueckner, Justus Liebigs Annalen der Chemie, 1880, vol. 205, p. 118

  摘要：

  DOI：
• 作为产物：
  描述：

  4-苯酰胺苯甲酸甲酯 在 氢氧化钾 、 水 作用下， 以 甲醇 为溶剂， 反应 3.0h， 以80%的产率得到4-(苯甲酰基氨基)苯甲酸
  参考文献：
  名称：

  [EN] HYDROXAMIC ACID DERIVATIVES AND THE METHOD FOR PREPARING THEREOF
  [FR] DERIVES D'ACIDE HYDROXAMIQUE ET LEUR METHODE DE PREPARATION

  摘要：

  本发明提供了以下式(I)所代表的羟羧胺衍生物，具有抗衰老功效以及其制备方法：其中，R1为或，此处，R5和R6分别独立表示氢原子、C1-C10烷基或C3-C6环烷基；R2为CONH、NHCO、CONR7或NR7CO，此处，R7表示C1-C10烷基；R3为(CH)n-，此处，n=0或1；R4为氢原子或C1-C10烷基。此外，本发明提供了用作预防皮肤衰老的护肤外用组合物，含有所述式(I)代表的羟羧胺衍生物作为活性成分。

  公开号：

  WO2005019162A1

文献信息

• 具有取代吡啶并咪唑类衍生物，其制备及其在 医药上的应用
  申请人：陈剑

  公开号：CN106588914B

  公开（公告）日：2018-11-02

  本发明公开了具有取代吡啶并咪唑类衍生物，其制备及其在医药上的应用。具体而言，本发明涉及一种通式(I)所示的新的衍生物及其可药用的盐或含有其的药物组合物，及其制备方法。本发明还公开了所述衍生物及其可药用的盐或含有其的药物组合物在Bruton酪氨酸激酶抑制剂，和在制备治疗和/或预防肿瘤与炎症等疾病的药物中的应用。其中通式(I)的各取代基同说明书中的定义相同。
• 具有咪唑并吡嗪类衍生物，其制备及其在医药 上的应用
  申请人：北京桦冠医药科技有限公司

  公开号：CN106317057B

  公开（公告）日：2019-02-01

  本发明公开了具有咪唑并吡嗪类衍生物，其制备及其在医药上的应用。具体而言，本发明涉及一种通式(I)所示的新的衍生物及其可药用的盐或含有其的药物组合物，及其制备方法。本发明还公开了所述衍生物及其可药用的盐或含有其的药物组合物在Bruton酪氨酸激酶抑制剂，和在制备治疗和/或预防肿瘤与炎症等疾病的药物中的应用。其中通式(I)的各取代基同说明书中的定义相同。
• 具有取代吡嗪并咪唑类衍生物,其制备及其在 医药上的应用
  申请人：陈剑

  公开号：CN107056789B

  公开（公告）日：2019-03-29

  本发明公开了具有取代吡嗪并咪唑类衍生物，其制备及其在医药上的应用。具体而言，本发明涉及一种通式(I)所示的新的衍生物及其可药用的盐或含有其的药物组合物，及其制备方法。本发明还公开了所述衍生物及其可药用的盐或含有其的药物组合物在Bruton酪氨酸激酶抑制剂，和在制备治疗和/或预防肿瘤与炎症等疾病的药物中的应用。其中通式(I)的各取代基同说明书中的定义相同。
• Substituent Effects on Energetics of Peptide-Carboxylate Hydrogen Bonds as Studied by ¹H NMR Spectroscopy: Implications for Enzyme Catalysis
  作者：Bright U. Emenike、Albert Tianxiang Liu、Elsy P. Naveo、John D. Roberts

  DOI：10.1021/jo401762m

  日期：2013.12.6

  Substituent effects in N–H···O hydrogen bonds were estimated by comparing the acidities of two series of model compounds: N-benzoylanthranilic acids (A) and 4-benzoylamidobenzoic acids (B). Intramolecular N–H···O hydrogen bonds were found to be present in the A series of compounds, while B acids were used as control models. The respective pKa values for A and B acids were determined experimentally

  ：在N-H ... O氢键键取代基的效果通过比较的两个系列的模型化合物的酸度估计Ñ -benzoylanthranilic酸（甲）和4- benzoylamidobenzoic酸（乙）。发现在A系列化合物中存在分子内N–H··O氢键，而将B酸用作对照模型。使用质子NMR光谱在DMSO溶液中通过实验确定A和B酸的相应p K a值。其中X = H，在p ķ一个为阿和乙酸观察为7.6和11.6，分别为4.0单位（ΔP的差ķ一个）。然而，随着X = p -NO 2，该ΔP ķ一个之间值甲和乙酸增加至4.7单位：所述p ķ一个为值甲和乙酸被分别确定为6.7和11.4。的ΔP ķ一之间的值甲和乙作为X的取代基的一个功能酸用在其他实施例10研究了。X取代基在A中的作用可以根据观察到的线性Hammett相关性预测酸，并且发现每个取代基效应的敏感性都与被取代的苯甲酸电离所观察到的敏感性相当（A酸的ρ= 1.04
• Acylated 1<i>H</i>-1,2,4-Triazol-5-amines Targeting Human Coagulation Factor XIIa and Thrombin: Conventional and Microscale Synthesis, Anticoagulant Properties, and Mechanism of Action
  作者：Marvin Korff、Lukas Imberg、Jonas M. Will、Nico Bückreiß、Svetlana A. Kalinina、Benjamin M. Wenzel、Gregor A. Kastner、Constantin G. Daniliuc、Maximilian Barth、Ruzanna A. Ovsepyan、Kirill R. Butov、Hans-Ulrich Humpf、Matthias Lehr、Mikhail A. Panteleev、Antti Poso、Uwe Karst、Torsten Steinmetzer、Gerd Bendas、Dmitrii V. Kalinin

  DOI：10.1021/acs.jmedchem.0c01635

  日期：2020.11.12

  We herein report the conventional and microscale parallel synthesis of selective inhibitors of human blood coagulation factor XIIa and thrombin exhibiting a 1,2,4-triazol-5-amine scaffold. Structural variations of this scaffold allowed identifying derivative 21i, a potent 29 nM inhibitor of FXIIa, with improved selectivity over other tested serine proteases and also finding compound 21m with 27 nM

  我们在此报告了常规和微观并行合成的人类凝血因子XIIa和凝血酶的选择性抑制剂，这些抑制剂表现出1,2,4-三唑-5-胺骨架。该支架的结构变异允许鉴定衍生物21i（一种有效的FXIIa抑制剂29nM），具有比其他经过测试的丝氨酸蛋白酶更高的选择性，还可以发现化合物21m对凝血酶具有27 nM的抑制活性。首次证明酰化的1,2,4-三唑-5-胺具有抗凝特性，并具有影响凝血酶和癌细胞诱导的血小板凝集的能力。进行的质谱分析和分子建模使我们能够发现合成的抑制剂与FXIIa活性位点之间以前未知的相互作用，从而揭示了FXIIa抑制的机理细节。合成的化合物代表了开发新的抗血栓药物或化学工具以研究FXIIa和凝血酶在生理和病理过程中的作用的有希望的起点。