3-氯-4-甲酰苯硼酸 | 1072952-53-4

• 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: 3-氯-4-甲酰苯硼酸
• 中文别名: 3-氯-4-甲酰基苯硼酸；3-氯-4-甲酰苯硼酸,95%
• 英文名称: (3-chloro-4-formylphenyl)boronic acid
• 英文别名: 3-Chloro-4-formylphenylboronic acid
• CAS: 1072952-53-4
• 化学式: C₇H₆BClO₃
• mdl: MFCD08274473
• 分子量: 184.387
• InChiKey: KDIYVLXLPNHJRZ-UHFFFAOYSA-N

物化性质

• 熔点：
  210-214°C

计算性质

• 辛醇/水分配系数(LogP)：
  1.83
• 重原子数：
  12
• 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：
  57.5
• 氢给体数：
  2
• 氢受体数：
  3

安全信息

• 海关编码：
  2931900090
• 危险类别：
  IRRITANT
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335
• 储存条件：
  室温且干燥

SDS

Material Safety Data Sheet

---

Section 1. Identification of the substance
3-Chloro-4-formylphenylboronic acid
Product Name:
Synonyms:

---

Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H315: Causes skin irritation
H319: Causes serious eye irritation
H335: May cause respiratory irritation
P261: Avoid breathing dust/fume/gas/mist/vapours/spray
Wear protective gloves/protective clothing/eye protection/face protection
P280:
P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
and easy to do – continue rinsing
P304+P340: IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for breathing
P405: Store locked up

---

Section 3. Composition/information on ingredients.
3-Chloro-4-formylphenylboronic acid
Ingredient name:
CAS number: 1072952-53-4

---

Section 4. First aid measures
Immediately wash skin with copious amounts of water for at least 15 minutes while removing
Skin contact:
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.
Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.
Ingestion:

---

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.

---

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.

---

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.
Storage: Store in closed vessels.

---

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.

---

Section 9. Physical and chemical properties
Not specified
Appearance:
Boiling point: No data
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C7H6BClO3
Molecular weight: 184.4

---

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

---

Section 11. Toxicological information
No data.

---

Section 12. Ecological information
No data.

---

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.

---

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

---

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.

---

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  3-氯-4-甲酰苯硼酸 在 三乙酰氧基硼氢化钠 、 N,N-二异丙基乙胺 、 N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate 作用下， 以 甲醇 、 二氯甲烷 、 水 、 1,2-二氯乙烷 、 乙腈 为溶剂， 反应 66.17h， 生成 tert-butyl (1-(4-((1-(4-((4-((tert-butoxycarbonyl)amino)piperidin-1-yl)methyl)-3-chlorophenyl)-2-oxo-1,2-dihydropyrimidin-4-yl)carbamoyl)piperazin-1-yl)-2-methyl-1-oxopropan-2-yl)carbamate
  参考文献：
  名称：

  WO2020150385A5

  摘要：

  公开号：

  WO2020150385A5

文献信息

• Design, Synthesis, and Evaluation of Thiazolidine-2,4-dione Derivatives as a Novel Class of Glutaminase Inhibitors
  作者：Teng-Kuang Yeh、Ching-Chuan Kuo、Yue-Zhi Lee、Yi-Yu Ke、Kuang-Feng Chu、Hsing-Yu Hsu、Hsin-Yu Chang、Yu-Wei Liu、Jen-Shin Song、Cheng-Wei Yang、Li-Mei Lin、Manwu Sun、Szu-Huei Wu、Po-Chu Kuo、Chuan Shih、Chiung-Tong Chen、Lun Kelvin Tsou、Shiow-Ju Lee

  DOI：10.1021/acs.jmedchem.7b00282

  日期：2017.7.13

  thiazolidine-2,4-dione derivatives was synthesized. Most of these were found to inhibit KGA and GAC with comparable activities, were less potent inhibitors of GAB, and were moderately selective for GLS1 over GLS2. The relationships between chemical structure, activity, and selectivity were investigated. The lead compounds obtained were found to (1) offer in vitro cellular activities for inhibiting cell growth

  人类有两个谷氨酰胺酶基因，GLS（GLS1）和GLS2，每个都有两个替代转录物：GLS的肾脏同种型（KGA）和谷氨酰胺酶C（GAC），以及LSH的肝同种型（LGA）和谷氨酰胺B（GAB）。GLS2。初始命中化合物（Z）-5-（（1-（4-溴苯基）-2,5-二甲基-1 H-吡咯-3-基）亚甲基）噻唑烷-2,4-二酮（2），是通过高通量筛选针对KGA的40 000种化合物获得的噻唑烷-2,4-二酮。随后，合成了一系列噻唑烷-2,4-二酮衍生物。发现其中大多数可抑制KGA和GAC的活性相当，对GAB的抑制作用较弱，并且对GLS1的选择性比对GLS2的中等。研究了化学结构，活性和选择性之间的关系。发现获得的先导化合物具有（1）提供体外细胞活性以抑制细胞生长，克隆形成和细胞谷氨酸的产生；（2）通过药代动力学研究显示血浆中的高浓度暴露；以及（3）减小肿瘤大小小鼠体内异种移植人胰腺AsPC-1癌细胞的表达。
• Novel Small Molecule Inhibitors of Choline Kinase Identified by Fragment-Based Drug Discovery
  作者：Stephan G. Zech、Anna Kohlmann、Tianjun Zhou、Feng Li、Rachel M. Squillace、Lois E. Parillon、Matthew T. Greenfield、David P. Miller、Jiwei Qi、R. Mathew Thomas、Yihan Wang、Yongjin Xu、Juan J. Miret、William C. Shakespeare、Xiaotian Zhu、David C. Dalgarno

  DOI：10.1021/acs.jmedchem.5b01552

  日期：2016.1.28

  activity of novel small molecule inhibitors of ChoKα. Starting from weakly binding fragments, we describe a structure based lead discovery approach, which resulted in novel highly potent inhibitors of ChoKα. In cancer cell lines, our lead compounds exhibit a dose-dependent decrease of phosphocholine, inhibition of cell growth, and induction of apoptosis at low micromolar concentrations. The druglike lead

  胆碱激酶α（ChoKα）是一种参与磷脂合成的酶，因此在调节细胞增殖，致癌转化和人类致癌作用中起着关键作用。由于ChoKα的几种抑制剂在细胞和动物模型中均表现出抗增殖活性，因此这种新型致癌基因作为一种有前景的癌症治疗小分子靶标最近引起了人们的兴趣。在这里，我们总结了为进一步验证ChoKα作为致癌靶点所做的努力，并探讨了新型的ChoKα小分子抑制剂的活性。从弱结合的片段开始，我们描述了一种基于结构的先导发现方法，该方法导致了新型高效的ChoKα抑制剂。在癌细胞系中，我们的先导化合物显示出剂量依赖性的磷酸胆碱减少，抑制细胞生长，在低摩尔浓度下诱导细胞凋亡。此处介绍的类药物前导系列对于改善细胞效力，药物靶标停留时间和药代动力学参数是可优化的。这些抑制剂不仅可以用来进一步证实ChoKα作为致癌靶标，而且还可以作为新化学物质使用，从而可能导致抗肿瘤剂特异性地干扰癌细胞的代谢。
• Coumarin based sensitizers with ortho-halides substituted phenylene spacer for dye sensitized solar cells
  作者：Rohit L. Vekariya、Jayraj V. Vaghasiya、Abhishek Dhar

  DOI：10.1016/j.orgel.2017.06.013

  日期：2017.9

  DSSCs (dye sensitized solar cells) with a new series of dyes having different halide groups (i.e. F, Cl and Br) on o-position substituted phenyl spacers with same coumarin donor moieties have been reported. Optical, electrochemical, molecular orbital and photovoltaic properties were studied by varying the halide groups using these dyes. The replacement of halide atoms in same coumarin based dye had a

  已经报道了在具有相同香豆素供体部分的邻位取代的苯基间隔基上具有一系列具有不同卤化物基团（即F，Cl和Br）的新型染料的DSSC（染料敏化太阳能电池）的性能。通过使用这些染料改变卤化物基团，研究了光学，电化学，分子轨道和光伏性质。同一香豆素基染料中卤化物原子的取代对短路电流密度（J sc），开路电压（V oc）和光转换效率（PCE）产生显着影响。染料CD-1（被氟取代）的J sc和PCE为10.3 mA / cm 2和5.2％，分别高于CD-2（氯取代）和CD-3（溴取代）染料（PCE分别为4.1％和3.5％）。使用B3LYP / 6-31G（d，p）基集，通过密度泛函理论（DFT）确定了邻卤化物苯基π-间隔染料的最佳几何结构计算。此外，我们通过DFT分析检查了相同染料结构中各种取代基的作用。
• 2-AMINOPYRAZINE DERIVATIVES AS CSF-1 R KINASE INHIBITORS
  申请人：Chroma Therapeutics Ltd.

  公开号：US20150368210A1

  公开（公告）日：2015-12-24

  The present invention provides a compound of formula (I) or a pharmaceutically acceptable salt, N-oxide, hydrate or solvate thereof: wherein: ring A, R 1 , R 2 , n, X, V, W, Z, ring B, [Linker] and R areas defined herein. The compounds are useful as inhibitors of CSF-1R kinase. The compounds can thus be used in medicine.

  本发明提供公式(I)的化合物或其药学上可接受的盐、N-氧化物、水合物或溶剂化物：其中：环A、R1、R2、n、X、V、W、Z、环B、[连接基]和R在此被定义。这些化合物可用作CSF-1R激酶的抑制剂，因此可用于医药领域。
• 稠环化合物、药物组合物和应用
  申请人：上海赛默罗德生物科技有限公司

  公开号：CN117069724A

  公开（公告）日：2023-11-17

  本发明公开了一种稠环化合物、药物组合物和应用。具体公开了如式I所示的咪唑并哒嗪衍生物、其立体异构体、其互变异构体，或前述任一者的药学上可接受的盐，或前述任一者的溶剂合物。该类化合物对含有α2/3亚基的GABAA受体具有较高亲和性。#imgabs0#