3-氯-4-(N-甲基氨甲酰基)苯基硼酸 | 850589-39-8

• 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-(N-甲基氨甲酰基)苯基硼酸
• 中文别名: 3-氯-4-(甲基氨甲酰基)苯硼酸；B-[3-氯-4-[(甲基氨基)羰基]苯基]-硼酸
• 英文名称: 3-Chloro-4-methylcarbamoyl-benzeneboronic acid
• 英文别名: 3-chloro-4-(methylcarbamoyl)phenylboronic acid；(3-Chloro-4-(methylcarbamoyl)phenyl)boronic acid；[3-chloro-4-(methylcarbamoyl)phenyl]boronic acid
• CAS: 850589-39-8
• 化学式: C₈H₉BClNO₃
• mdl: MFCD07363766
• 分子量: 213.428
• InChiKey: UDPDTEGKPHZNES-UHFFFAOYSA-N

物化性质

• 熔点：
  164-170
• 密度：
  1.37±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.06
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.125
• 拓扑面积：
  69.6
• 氢给体数：
  3
• 氢受体数：
  3

安全信息

• 危险品标志：
  Xi
• 海关编码：
  2931900090
• 危险性防范说明：
  P261,P264,P270,P271,P280,P301+P312,P302+P352,P304+P340,P330,P363,P501
• 危险性描述：
  H302,H312,H332

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
3-Chloro-4-(N-methylcarbamoyl)phenylboronic acid
Product Name:
Synonyms: N-Methyl 2-chloro-4-boronobenzamide; 3-Chloro-4-N-methylcarbamoylphenylboronic acid

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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

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Section 3. Composition/information on ingredients.
3-Chloro-4-(N-methylcarbamoyl)phenylboronic acid
Ingredient name:
CAS number: 850589-39-8

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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:

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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.
Storage: Store in closed vessels.

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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
Not specified
Appearance:
Boiling point: No data
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C8H9BClNO3
Molecular weight: 213.4

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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, hydrogen chloride.

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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-氯-4-(N-甲基氨甲酰基)苯基硼酸 、 7-bromo-2,3-dihydro-benzo[1,4]dioxine-5-carboxylic acid [(R)-2-hydroxy-1-(1H-indol-3-ylmethyl)-ethyl]-amide 在 四(三苯基膦)钯 sodium carbonate 作用下， 以 乙醇 、 水 、 甲苯 为溶剂， 以43%的产率得到7-(3-chloro-4-methylcarbamoyl-phenyl)-2,3-dihydro-benzo[1,4]dioxine-5-carboxylic acid [(R)-2-hydroxy-1-(1H-indol-3-ylmethyl)-ethyl]-amide
  参考文献：
  名称：

  WO2008/71455

  摘要：

  公开号：

文献信息

• Arylmethylene substituted N-acyl-beta-amino alcohols
  申请人：Bayer Schering Pharma Aktiengesellschaft

  公开号：EP2018859A1

  公开（公告）日：2009-01-28

  The present invention relates to arylmethylene substituted N-Acyl-β-amino alcohols of the formula I in which Y is selected from the aryl or heteroaryl groups: and R1, R2, R3, R4, R5, Q, X and W have the meaning as defined in the description. The compounds according to the invention are effective FSH antagonists and can be used for example for fertility control in men or in women, or for the prevention and/or treatment of osteoporosis.

  本发明涉及式I的芳基亚甲基取代的N-酰基-β-氨基醇 其中 Y 从芳基或杂芳基中选择: 和 R1、R2、R3、R4、R5、Q、X和W的含义如描述中所定义。 根据本发明的化合物是有效的FSH拮抗剂，例如可用于男性或女性的生育控制，或用于骨质疏松症的预防和/或治疗。
• [EN] cMET INHIBITORS<br/>[FR] INHIBITEURS DE CMET
  申请人：TAKEDA PHARMACEUTICAL

  公开号：WO2010019899A1

  公开（公告）日：2010-02-18

  Compounds of the following formula are provided for use with cMET: wherein the variables are as defined herein. Also provided are pharmaceutical compositions, kits and articles of manufacture comprising such compounds; methods and intermediates useful for making the compounds; and methods of using said compounds.

  提供以下公式的化合物供与cMET一起使用：其中变量如本文所定义。还提供包含这些化合物的药物组合物、试剂盒和制造物品；用于制备这些化合物的有用中间体和方法；以及使用这些化合物的方法。
• Sulphonyltryptophanols
  申请人：Bayer Schering Pharma Aktiengesellschaft

  公开号：EP1964834A1

  公开（公告）日：2008-09-03

  The present invention relates to sulfonyltryptophanols of the general formula I, in which Q, X, W, R1, R2, R3, R4, R5, R6, R7 and R8 have the meaning as defined in the description. The compounds according to the invention are effective FSH receptor antagonists and can be used for example for fertility control in men or in women, or for the prevention and/or treatment of osteoporosis.

  本发明涉及通式I的磺酰色氨酸醇类化合物，其中Q、X、W、R1、R2、R3、R4、R5、R6、R7和R8的含义如描述中所定义。根据本发明的化合物是有效的FSH受体拮抗剂，可用于男性或女性的生育控制，以及骨质疏松症的预防和/或治疗。
• Discovery and Optimization of Triazolopyridazines as Potent and Selective Inhibitors of the c-Met Kinase
  作者：Brian K. Albrecht、Jean-Christophe Harmange、David Bauer、Loren Berry、Christiane Bode、Alessandro A. Boezio、April Chen、Deborah Choquette、Isabelle Dussault、Cary Fridrich、Satoko Hirai、Doug Hoffman、Jay F. Larrow、Paula Kaplan-Lefko、Jasmine Lin、Julia Lohman、Alexander M. Long、Jodi Moriguchi、Anne O’Connor、Michele H. Potashman、Monica Reese、Karen Rex、Aaron Siegmund、Kavita Shah、Roman Shimanovich、Stephanie K. Springer、Yohannes Teffera、Yajing Yang、Yihong Zhang、Steven F. Bellon

  DOI：10.1021/jm800043g

  日期：2008.5.1

  was discovered as an oncogene that is activated by its ligand, hepatocyte growth factor. Deregulated signaling in the c-Met pathway has been observed in multiple tumor types. Herein we report the discovery of potent and selective triazolopyridazine small molecules that inhibit c-Met activity.

  肿瘤发生是一个多步骤过程，其中癌基因在肿瘤形成，生长和维持中起关键作用。MET被发现是一种被其配体肝细胞生长因子激活的致癌基因。在多种肿瘤类型中均已观察到c-Met途径中的信号转导失调。在本文中，我们报告了抑制c-Met活性的有效和选择性三唑并哒嗪小分子的发现。
• SULFONYLTRYPTOPHANOLS
  申请人：WORTMANN Lars

  公开号：US20080255117A1

  公开（公告）日：2008-10-16

  The present invention relates to sulfonyltryptophanols of the general formula I, in which Q, X, W, R1, R2, R3, R4, R5, R6, R7 and R8 have the meaning as defined in the description. The compounds according to the invention are effective FSH receptor antagonists and can be used for example for fertility control in men or in women, or for the prevention and/or treatment of osteoporosis.

  本发明涉及通式I的磺酰基色氨酸醇化合物，其中Q，X，W，R1，R2，R3，R4，R5，R6，R7和R8的含义如描述中所定义。本发明的化合物是有效的FSH受体拮抗剂，例如可以用于男性或女性的生育控制，或用于骨质疏松症的预防和/或治疗。