3-溴-4-氯苯甲醛 | 86265-88-5

• 物质功能分类: 化学试剂 - 有机试剂 - 芳烃
• 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-溴-4-氯苯甲醛
• 英文名称: 3-bromo-4-chloro-benzaldehyde
• 英文别名: 3-Bromo-4-chlorobenzaldehyde
• CAS: 86265-88-5
• 化学式: C₇H₄BrClO
• mdl: MFCD08059100
• 分子量: 219.465
• InChiKey: AKDABJGHOOCVKX-UHFFFAOYSA-N

物化性质

• 熔点：
  70℃
• 沸点：
  277.8±20.0℃ (760 Torr)
• 密度：
  1.698±0.06 g/cm3 (20 ºC 760 Torr)
• 闪点：
  121.8±21.8℃

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  10
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  17.1
• 氢给体数：
  0
• 氢受体数：
  1

安全信息

• 海关编码：
  2913000090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335
• 储存条件：
  室温环境下。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 3-Bromo-4-chlorobenzaldehyde
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: 3-Bromo-4-chlorobenzaldehyde
CAS number: 86265-88-5

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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: C7H4BrClO
Molecular weight: 219.5

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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, hydrogen chloride, hydrogen bromide.

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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：

  3-溴-4-氯苯甲醛 在 甲醇 、 sodium tetrahydroborate 、 四(三苯基膦)钯 、 氯化亚砜 、 sodium carbonate 、 potassium carbonate 、 potassium iodide 作用下， 以 四氢呋喃 、 乙醇 、 二氯甲烷 、 水 、 N,N-二甲基甲酰胺 、 丙酮 、 甲苯 为溶剂， 反应 17.0h， 生成
  参考文献：
  名称：

  鉴定具有异恶唑支架的高效和口服有效的游离脂肪酸受体1激动剂

  摘要：

  由于游离脂肪酸受体1（FFA1）在扩大胰岛素分泌中的作用，因此被认为是一种新型的抗糖尿病靶标。我们以前已经确定了具有不同杂环支架的几个FFA1激动剂系列。在这里，我们描述了由药物样理化性质指导的其他杂环支架的结构探索。进一步的基于结构的设计和手性拆分提供了最有效的化合物11（EC 50  = 7.9 nM），表现出改进的亲脂性（LogD 7.4：1.93），配体效率（LE = 0.32）和配体亲脂性效率（LLE = 6.2）。此外，化合物11在血浆清除率，最大浓度和血浆暴露方面，它显示出比TAK-875更好的药代动力学性质。尽管化合物11具有强大的激动活性和PK曲线，但体内降低葡萄糖的作用并不理想，而且体内/体外差异的确切原因值得进一步探讨。

  DOI：

  10.1016/j.bmc.2017.12.030
• 作为产物：
  描述：

  4-氯-3-硝基苯甲醛 在 sodium dithionite 、 水 作用下， 生成 3-溴-4-氯苯甲醛
  参考文献：
  名称：

  Hodgson; Beard, Journal of the Chemical Society, 1927, p. 25

  摘要：

  DOI：

文献信息

• Oxime derivatives for the treatment of dyslipidemia and hypercholesteremia
  申请人：——

  公开号：US20030083357A1

  公开（公告）日：2003-05-01

  The present invention relates to compounds of Formula (I) which may be useful in the treatment of diseases, such as, metabolic disorders, dyslipidemia and/or hyperchloesterolemia: 1

  本发明涉及Formula (I)的化合物，可能在治疗疾病，如代谢紊乱、血脂异常和/或高胆固醇血症方面有用：
• Heterocyclic derivatives for the treatment of diabetes and other diseases
  申请人：Maxia Pharmaceuticals, Inc.

  公开号：US06515003B1

  公开（公告）日：2003-02-04

  The present invention relates to certain substituted heterocycles of Formula (I) which are useful in the treatment of diseases related to lipid and carbohydrate metabolism, such as type 2 diabetes, adipocyte differentiation, uncontrolled proliferation, such as lymphoma, Hodgkin's Disease, leukemia, breast cancer, prostate cancer or cancers in general; and inflammation, such as osteoarthritis, rheumatoid arthritis, Crohn's Disease or Inflammatory Bowel Disease.

  本发明涉及某些Formula (I)的取代杂环，这些取代杂环在治疗与脂质和碳水化合物代谢相关的疾病方面很有用，如2型糖尿病、脂肪细胞分化、不受控制的增殖，如淋巴瘤、霍奇金病、白血病、乳腺癌、前列腺癌或一般癌症；以及炎症，如骨关节炎、类风湿关节炎、克罗恩病或炎症性肠病。
• [EN] INHIBITORS OF KRAS G12C<br/>[FR] INHIBITEURS DE K-RAS G12C
  申请人：ARAXES PHARMA LLC

  公开号：WO2015054572A1

  公开（公告）日：2015-04-16

  Compounds having activity as inhibitors of G12C mutant KRAS protein are provided. The compounds have the following structure (I): or a pharmaceutically acceptable salt, tautomer, prodrug or stereoisomer thereof, wherein R1, R2a, R3a, R3b, R4a, R4b, G1, G2, L1, L2, m1, m2, A, B, W, X, Y, Z and E are as defined herein. Methods associated with preparation and use of such compounds, pharmaceutical compositions comprising such compounds and methods to modulate the activity of G12C mutant KRAS protein for treatment of disorders, such as cancer, are also provided.

  提供了作为G12C突变KRAS蛋白抑制剂活性的化合物。这些化合物具有以下结构（I）：或其药用可接受的盐、互变异构体、前药或立体异构体，其中R1、R2a、R3a、R3b、R4a、R4b、G1、G2、L1、L2、m1、m2、A、B、W、X、Y、Z和E如本文所定义。还提供了与制备和使用这些化合物相关的方法，包括含有这些化合物的药物组合物以及调节G12C突变KRAS蛋白活性以治疗癌症等疾病的方法。
• [EN] PYRAZOLOPYRIDINE DERIVATIVES FOR THE TREATMENT OF CANCER<br/>[FR] DÉRIVÉS DE PYRAZOLOPYRIDINE POUR LE TRAITEMENT DU CANCER
  申请人：GENENTECH INC

  公开号：WO2017205538A1

  公开（公告）日：2017-11-30

  The present invention relates to a compound formula (I): and to salts thereof, wherein R1, R2X, and Y have any of the values defined herein, and compositions and uses thereof. The compounds are useful as inhibitors of CBP and/or EP300. Also included are pharmaceutical compositions comprising a compound of formula (I) or a pharmaceutically acceptable salt thereof, and methods of using such compounds and salts in the treatment of various CBP and/or EP300-mediated disorders such as cancer, inflammatory disorders and autoimmune diseases.

  本发明涉及一种化合物公式（I）及其盐，其中R1、R2X和Y具有本文中定义的任何值，以及其组合物和用途。这些化合物可用作CBP和/或EP300的抑制剂。还包括包含公式（I）化合物或其药学上可接受的盐的药物组合物，以及在治疗各种CBP和/或EP300介导的疾病，如癌症、炎症性疾病和自身免疫疾病中使用这些化合物和盐的方法。
• Acridine derivatives
  申请人：Hoffmann-La Roche Inc.

  公开号：US05969139A1

  公开（公告）日：1999-10-19

  The invention relates to new and known tricyclic dione derivatives of the general formula ##STR1## wherein W represents hydrogen or lower alkyl; X represents lower alkyl; Y represents NR1; R.sup.1 represents hydrogen, lower alkyl, lower alkoxycarbonyl or lower alkoxycarbonyl-lower alkyl; Z represents aryl or heteroaryl optionally substituted by one or more halo, cyano, nitro, lower alkyl, halo-lower alkyl, lower alkoxy, halo-lower alkoxy, COR.sup.2, OCOR.sup.2, CO.sub.2 R.sup.2, OR.sup.2, S(O).sub.n R.sup.2, NR.sup.2 R.sup.3, N(R.sup.4)COR.sup.5, Ar, Ar-lower alkyl, Het or Het-lower alkyl substituents and/or on adjacent carbon atoms by lower alkylenedioxy; R.sup.2, R.sup.3, R.sup.4 and R.sup.5 each individually represent hydrogen, lower alkyl, Ar, Ar-lower alkyl, Het or Het-lower alkyl substituents; or R.sup.2 and R.sup.3 together represent the group --CH.dbd.CH--CH.dbd.CH-- or --CH.dbd.N--CH.dbd.CH--; Ar represents aryl optionally substituted by one or more halo, lower alkyl, lower alkoxy or nitro substituents; Het represents heteroaryl optionally substituted by one or more halo, lower alkyl, lower alkoxy or nitro substituents; and n stands for 0, 1 or 2 and to their salts which are inhibitors of herpes simplex virus thymidine kinase.

  该发明涉及一般式##STR1##的新型和已知的三环二酮衍生物，其中W代表氢或较低的烷基；X代表较低的烷基；Y代表NR1；R.sup.1代表氢、较低的烷基、较低的烷氧羰基或较低的烷氧羰基-较低的烷基；Z代表芳基或杂芳基，可选择地被一个或多个卤素、氰基、硝基、较低的烷基、卤代较低的烷基、较低的烷氧基、卤代较低的烷氧基、COR.sup.2、OCOR.sup.2、CO.sub.2R.sup.2、OR.sup.2、S(O).sub.nR.sup.2、NR.sup.2R.sup.3、N(R.sup.4)COR.sup.5、Ar、Ar-较低的烷基、Het或Het-较低的烷基取代，和/或在相邻碳原子上被较低的烷基二氧代取代；R.sup.2、R.sup.3、R.sup.4和R.sup.5分别独立地代表氢、较低的烷基、Ar、Ar-较低的烷基、Het或Het-较低的烷基取代；或R.sup.2和R.sup.3一起代表--CH.dbd.CH--CH.dbd.CH--或--CH.dbd.N--CH.dbd.CH--的基团；Ar代表芳基，可选择地被一个或多个卤素、较低的烷基、较低的烷氧基或硝基取代；Het代表杂芳基，可选择地被一个或多个卤素、较低的烷基、较低的烷氧基或硝基取代；n代表0、1或2，以及其抑制单纯疱疹病毒胸苷激酶的盐。