3-溴-N-羟基苯甲脒 | 173406-70-7

• 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-N-羟基苯甲脒
• 英文名称: 3-bromo-N'-hydroxybenzimidamide
• 英文别名: 3-bromo-N'-hydroxybenzenecarboximidamide
• CAS: 173406-70-7
• 化学式: C₇H₇BrN₂O
• mdl: MFCD05853051
• 分子量: 215.049
• InChiKey: NQFJSTMFTXNUKP-UHFFFAOYSA-N

物化性质

• 熔点：
  127-128.8 °C
• 沸点：
  307.5±44.0 °C(Predicted)
• 密度：
  1.68±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  11
• 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：
  58.6
• 氢给体数：
  2
• 氢受体数：
  2

安全信息

• 海关编码：
  2925290090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 3-Bromo-n-hydroxy-benzamidine
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-n-hydroxy-benzamidine
CAS number: 173406-70-7

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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: C7H7BrN2O
Molecular weight: 215

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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 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-N-羟基苯甲脒 在 吡啶 、 silver hexafluoroantimonate 、 carbonyl(pentamethylcyclopentadienyl)cobalt diiodide 、 lithium acetate 作用下， 以 2,2,2-三氟乙醇 为溶剂， 反应 36.0h， 生成 7-bromo-3,4-bis(4-methoxyphenyl)isoquinolin-1-amine
  参考文献：
  名称：

  钴（III）催化的恶二唑定向CH活化反应合成1-氨基异喹啉

  摘要：

  在C–H功能化中，芳香杂环已被确认为有效的导向基团（DG），但在最终产品中可保留为不希望的大取代基。在本文中，我们报告了基于乙二唑的芳烃C–H与炔烃偶联的Co（III）催化的1-氨基异喹啉合成策略，以及随后的氧化还原中性C–N环化反应。这种基于N–O键的不稳定方案允许耐受各种官能团。

  DOI：

  10.1021/acs.orglett.7b01119
• 作为产物：
  描述：

  间溴苯甲腈 在 羟胺 作用下， 以 乙腈 为溶剂， 反应 3.0h， 生成 3-溴-N-羟基苯甲脒
  参考文献：
  名称：

  SO2F2介导的醛（RCHO）转化为氰胺（RNHCN）的一锅级联工艺

  摘要：

  开发了一种简单、温和、实用的将醛直接转化为氰胺的级联工艺，具有底物范围广和官能团耐受性好的特点。该方法允许使用绿色氮源以锅、原子和分步经济的方式将容易获得、廉价且丰富的醛转化为高价值的氰胺。该协议将作为在各种复杂分子中安装氰胺部分的强大工具。

  DOI：

  10.1039/d0ra02631j

文献信息

• [EN] METABOTROPIC GLUTAMATE RECEPTOR NEGATIVE ALLOSTERIC MODULATORS (NAMS) AND USES THEREOF<br/>[FR] MODULATEURS ALLOSTÉRIQUES NÉGATIFS (NAM) DU RÉCEPTEUR MÉTABOTROPIQUE DU GLUTAMATE ET UTILISATIONS DE CEUX-CI
  申请人：SANFORD BURNHAM MED RES INST

  公开号：WO2015191630A1

  公开（公告）日：2015-12-17

  Provided herein are small molecule active metabotropic glutamate subtype-2 and -3 receptor negative allosteric modulators (NAMs), compositions comprising the compounds, and methods of using the compounds and compositions.

  本文提供了小分子活性代谢型谷氨酸亚型-2和-3受体负向变构调节剂（NAMs），包括这些化合物的组合物，以及使用这些化合物和组合物的方法。
• Imidazole hydrochloride promoted synthesis of 3,5-disubstituted-1,2,4-oxadiazoles
  作者：Xuetong Wang、Yin Wang、Xiaoling Liu、Tingshu He、Lingli Li、Huili Wu、Shangjun Zhou、Dan Li、Siwei Liao、Ping Xu、Xing Huang、Jianyong Yuan

  DOI：10.1016/j.tet.2021.132496

  日期：2021.11

  Imidazole hydrochloride as an additive promotes the reaction of amidoximes and DMA derivatives to generated 3,5-disubstituted-1,2,4-oxadiazoles in low to excellent yields without the use of coupling reagents, oxidants, strong acids or bases and other additives.

  咪唑盐酸盐作为添加剂促进酰胺肟和 DMA 衍生物反应生成 3,5-二取代-1,2,4-恶二唑，收率从低到高，无需使用偶联剂、氧化剂、强酸或强碱和其他添加剂。
• [EN] PYRAZOLO[1,5-A]PYRIMIDINYL CARBOXAMIDE COMPOUNDS AND THEIR USE IN THE TREATMENT OF MEDICAL DISORDERS<br/>[FR] COMPOSÉS DE PYRAZOLO[1,5-A]PYRIMIDINYL CARBOXAMIDE ET LEUR UTILISATION DANS LE TRAITEMENT DE TROUBLES MÉDICAUX
  申请人：LYSOSOMAL THERAPEUTICS INC

  公开号：WO2017176960A1

  公开（公告）日：2017-10-12

  The invention provides substituted pyrazolo[1,5-a]pyrimidinyl carboxamide and related organic compounds, compositions containing such compounds, medical kits, and methods for using such compounds and compositions to treat medical disorders, e.g., Gaucher disease, Parkinson's disease, Lewy body disease, dementia, or multiple system atrophy, in a patient. Exemplary substituted pyrazolo[1,5-a]pyrimidinyl carboxamide compounds described herein include 2-heterocyclyl-4-alkyl-pyrazolo[1,5-a]pyrirnidine-3-carboxarnide compounds and variants thereof.

  本发明提供了取代的吡唑[1,5-a]嘧啶基甲酰胺及其相关有机化合物，包含此类化合物的组合物，医疗包，以及使用此类化合物和组合物治疗医疗障碍的方法，例如，戈谢病，帕金森病，路易体病，痴呆症或多系统萎缩症。所述的代表性的取代吡唑[1,5-a]嘧啶基甲酰胺化合物包括2-杂环基-4-烷基-吡唑[1,5-a]嘧啶-3-甲酰胺化合物及其变体。
• Synthesis, characterisation and photophysical studies of oxadiazolyl coumarin: A new class of blue light emitting fluorescent dyes
  作者：Akanksha Matta、Vijay Bahadur、Toshiaki Taniike、Johan Van der Eycken、Brajendra K. Singh

  DOI：10.1016/j.dyepig.2017.01.050

  日期：2017.5

  new class of organic compounds were examined for their fluorescent properties and found to emit blue light in the visible region of the spectrum with very high Stoke's shift values. Most of these compounds demonstrated high quantum yields and fluorescence life time in nano-second range which makes them quite lucrative to be used as new fluorescent probes. The highest quantum yield of 0.68 was shown by

  的文库新颖1,2连接的香豆素染料4-恶二唑已经合成通过相应的酸的缩合6和Ñ “-hydroxybenzimidamide 8。检查了这类新的有机化合物的荧光特性，发现它们在光谱的可见光区域内发射的蓝光具有很高的斯托克位移值。这些化合物中的大多数显示出高的量子产率和纳秒级的荧光寿命，这使其可用作新的荧光探针非常有利可图。化合物9j显示出最高的量子产率0.68这也显示了较高的斯托克位移值。这些基于香豆素的供体-π-受体（D-π-A）型有机染料的电子结构已通过密度泛函理论（DFT）进行了研究。TGA对几种化合物的分析表明，它们在0-245°C的温度范围内都是稳定的。通过NMR和质谱对合成的化合物进行表征，并且通过X射线晶体学证实了这些化合物中的两种的结构。
• [EN] N- CYCLOPROPYL - N- PIPERIDINYLBENZAMIDES AS GPR119 MODULATORS<br/>[FR] N-CYCLOPROPYL-N-PIPÉRIDINYLBENZAMIDES EN TANT QUE MODULATEURS DE GPR119
  申请人：BOEHRINGER INGELHEIM INT

  公开号：WO2012123449A1

  公开（公告）日：2012-09-20

  The present invention relates to compounds of general formula I, wherein the groups R1, LP, LQ, Ar, mand n are as defined in the application, which have valuable pharmacological properties, and in particular bind to the GPR119 receptor and modulate its activity.

  本发明涉及一般式I的化合物，其中基团R1、LP、LQ、Ar、m和n如申请中所定义，具有有价值的药理特性，特别是结合GPR119受体并调节其活性。