4-硝基苯基-1,3-二甲酸 | 4315-09-7

• 物质功能分类: 化学试剂 - 有机试剂 - 芳香酸
• 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-硝基苯基-1,3-二甲酸
• 中文别名: 4-硝基苯基-1,3-二羧酸；4-硝基间苯二甲酸
• 英文名称: 4-nitroisophthalic acid
• 英文别名: 4-Nitro-isophthalsaeure；4-nitro-1,3-benzenedicarboxylic acid；4-nitrobenzene-1,3-dicarboxylic acid
• CAS: 4315-09-7
• 化学式: C₈H₅NO₆
• 分子量: 211.131
• InChiKey: OCJFXVHDIVAONP-UHFFFAOYSA-N

物化性质

• 熔点：
  258-259°C
• 沸点：
  492.9±40.0 °C(Predicted)
• 密度：
  1.671±0.06 g/cm3(Predicted)
• 溶解度：
  0.05 M

计算性质

• 辛醇/水分配系数(LogP)：
  1
• 重原子数：
  15
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  120
• 氢给体数：
  2
• 氢受体数：
  6

安全信息

• 危险等级：
  IRRITANT
• 安全说明：
  S26,S36/37/39
• 危险类别码：
  R36/37/38
• 海关编码：
  2917399090
• 危险性防范说明：
  P261,P280,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H332,H335
• 储存条件：
  室温且干燥环境中使用。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4-Nitroisophthalic 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-Nitroisophthalic acid
CAS number: 4315-09-7

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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: C8H5NO6
Molecular weight: 211.1

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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-硝基苯基-1,3-二甲酸 生成 4-羟基间苯二甲酸
  参考文献：
  名称：

  Noyes, American Chemical Journal, 1888, vol. 10, p. 474,483

  摘要：

  DOI：
• 作为产物：
  描述：

  间二甲苯 在 potassium permanganate 、 硫酸 、 硝酸 作用下， 以 水 为溶剂， 反应 2.0h， 生成 4-硝基苯基-1,3-二甲酸
  参考文献：
  名称：

  电子转移取代反应：氰基1的促进

  摘要：

  现在清楚的是，氰基促进了电子转移取代反应。特别令人感兴趣的是证明在不存在硝基的情况下已经实现了在饱和碳原子上的电子转移链取代。

  DOI：

  10.1016/0040-4020(89)80129-2

文献信息

• 喹啉酮类化合物及其在药物中应用
  申请人：广东东阳光药业有限公司

  公开号：CN105384687B

  公开（公告）日：2018-05-01

  本发明涉及喹啉酮类化合物及其在药物中的应用，具体涉及一种新的喹啉酮类化合物及其药物组合物，以及所述化合物或所述药物组合物在制备药物中的用途；所述药物用于防护、处理、治疗或减轻患者HIF相关和/或EPO相关的疾病，其中，所述HIF相关和/或EPO相关的疾病包括贫血、血管疾病、心肌局部缺血、代谢障碍或伤口愈合等。
• Matrix metalloproteinase inhibitors
  申请人：——

  公开号：US20030078276A1

  公开（公告）日：2003-04-24

  Compounds are provided that bind allosterically to the catalytic domain of MMP-13 and comprise a hydrophobic group, first and second hydrogen bond acceptors and at least one, and preferably both, of a third hydrogen bond acceptor and a second hydrophobic group. Cartesian coordinates for centroids of the above features are defined in the specification. When the ligand binds to MMP-13, the first, second and third (when present) hydrogen bond acceptors bond respectively with Thr245, Thr 247 and Met 253, the first hydrophobic group locates within the S1′ channel of MMP-13 and the second hydrophobic group (when present) is relatively open to solvent. The compounds specifically inhibit the matrix metalloproteinase-13 enzyme and thus are useful for treating diseases resulting from tissue breakdown, such as heart disease, multiple sclerosis, arthritis, atherosclerosis, and osteoporosis.

  提供了一些与MMP-13的催化结构域发生变构结合的化合物，包括一个疏水基团，第一和第二氢键受体，以及至少一个，最好是两个，第三氢键受体和第二疏水基团。上述特征的质心的笛卡尔坐标在说明书中定义。当配体与MMP-13结合时，第一、第二和第三（存在时）氢键受体分别与Thr245、Thr247和Met253结合，第一个疏水基团位于MMP-13的S1'通道内，第二疏水基团（存在时）相对于溶剂是开放的。这些化合物特异性地抑制基质金属蛋白酶-13酶，因此可用于治疗由组织分解引起的疾病，如心脏病、多发性硬化症、关节炎、动脉粥样硬化和骨质疏松症。
• Aromatic amides
  申请人：Eli Lilly and Company

  公开号：US06635657B1

  公开（公告）日：2003-10-21

  This application relates to a compound of formula I (or a pharmaceutically acceptable salt thereof) as defined herein, pharmaceutical compositions thereof, and its use as an inhibitor of factor Xa, as well as a process for its preparation and intermediates therefor.

  本申请涉及式I化合物（或其药用可接受的盐），如本文所述，其药物组合物，及其作为因子Xa抑制剂的用途，以及其制备过程和中间体。
• [EN] SELF-IMMOLATIVE SYSTEMS<br/>[FR] SYSTÈMES AUTO-SACRIFICIELS
  申请人：THE SEC DEP FOR DEFENCE DSTL

  公开号：WO2020089571A1

  公开（公告）日：2020-05-07

  The present invention is concerned with self-immolative recognition and/or responsive systems for electrophilic compounds, especially alkylating agents, which systems may comprise disclosure or detection of the alkylating agent. The present invention is especially concerned with non-protic triggered self-immolative systems, molecules, and methods, and in particular for detection of non- protic electrophilic agents, and especially alkylating agents, for example alkyl or benzylic halides, which may be found in pesticides or fumigants, or chemical warfare agents.

  本发明涉及自燃识别和/或响应系统，用于亲电性化合物，特别是烷基化剂，这些系统可能包括揭示或检测烷基化剂。本发明特别涉及非质子触发的自燃系统、分子和方法，特别是用于检测非质子亲电试剂，特别是烷基化剂，例如烷基或苄基卤化物，这些化合物可能存在于杀虫剂或熏蒸剂中，或者是化学战剂。
• Discovery of Novel Pyrazole–Quinazoline-2,4-dione Hybrids as 4-Hydroxyphenylpyruvate Dioxygenase Inhibitors
  作者：Bo He、Feng-Xu Wu、Liang-Kun Yu、Lei Wu、Qiong Chen、Ge-Fei Hao、Wen-Chao Yang、Hong-Yan Lin、Guang-Fu Yang

  DOI：10.1021/acs.jafc.0c00051

  日期：2020.5.6

  4-Hydroxyphenylpyruvate dioxygenase (HPPD, EC 1.13.11.27) has been identified as one of the most significant targets in herbicide discovery for resistant weed control. In a continuing effort to discover potent novel HPPD inhibitors, we adopted a ring-expansion strategy to design a series of novel pyrazole-quinazoline-2,4-dione hybrids based on the previously discovered pyrazole-isoindoline-1,3-dione

  4-羟基苯基丙酮酸双加氧酶（HPPD，EC 1.13.11.27）已被确定为抗除草剂发现中除草剂中最重要的目标之一。为了不断发现有效的新型HPPD抑制剂，我们采用了扩环策略，以先前发现的吡唑-异吲哚啉-1,3-二酮骨架为基础，设计了一系列新型的吡唑-喹唑啉-2,4-二酮杂化物。一种化合物3-（2-氯苯基）-6-（5-羟基-1,3-二甲基-1H-吡唑-4-羰基）-1,5-二甲基喹唑啉-2,4（1H，3H）-二酮（ 9bj）显示出对AtHPPD的出色效价，IC50值为84 nM，比吡草磺酚（IC50 = 1359 nM）高约16倍，而对甲基磺草酮（IC50 = 226 nM）则高2.7倍。此外，AtHPPD-9bj复合物（PDB ID 6LGT）的共晶体结构的分辨度为1.75。与现有的HPPD抑制剂相似，化合物9bj与金属离子形成双齿螯合相互作用，与Phe381和Phe424形成π-π堆积相互