2,6-二氯-N-羟基苯羧酰亚胺 | 23505-21-7

• 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: 2,6-二氯-N-羟基苯羧酰亚胺
• 英文名称: 2,6-dichloro-N-hydroxybenzamidine
• 英文别名: 2,6-dichlorobenzamidoxime；2,6-dichloro-N'-hydroxybenzenecarboximidamide
• CAS: 23505-21-7
• 化学式: C₇H₆Cl₂N₂O
• mdl: MFCD00221076
• 分子量: 205.043
• InChiKey: MULRGOOZFNLPFF-UHFFFAOYSA-N

物化性质

• 熔点：
  164-167°C
• 沸点：
  320.0±52.0 °C(Predicted)
• 密度：
  1.52±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1
• 重原子数：
  12
• 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

• 安全说明：
  S26,S36/37/39
• 危险类别码：
  R36/37/38
• 海关编码：
  2925290090

SDS

Name:	2 6-Dichloro-N -hydroxybenzenecarboximidamide 97% Material Safety Data Sheet
Synonym:	2,6-Dichlorobenzamide oxim
CAS:	23505-21-7

Section 1 - Chemical Product MSDS Name:2 6-Dichloro-N -hydroxybenzenecarboximidamide 97% Material Safety Data Sheet
Synonym:2,6-Dichlorobenzamide oxim

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
23505-21-7	2,6-Dichloro-N'-hydroxybenzenecarboxim	97%	unlisted

Hazard Symbols: XI
Risk Phrases: 36/37/38

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
Causes respiratory tract irritation. May be harmful if inhaled.
Chronic:
Not available.

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Section 4 - FIRST AID MEASURES
Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Immediately flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Get medical aid. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:
Treat symptomatically and supportively.

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Section 5 - FIRE FIGHTING MEASURES
General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Vacuum or sweep up material and place into a suitable disposal container.

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Section 7 - HANDLING and STORAGE
Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 23505-21-7: Personal Protective Equipment Eyes: Not available.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Solid
Color: beige
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 164 - 167 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C7H6Cl2N2O
Molecular Weight: 205

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Oxidizing agents, acids, bases, acid chlorides.
Hazardous Decomposition Products:
Hydrogen chloride, chlorine, nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 23505-21-7 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2,6-Dichloro-N'-hydroxybenzenecarboximidamide - Not listed by ACGIH, IARC, or NTP.

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Section 12 - ECOLOGICAL INFORMATION

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Section 13 - DISPOSAL CONSIDERATIONS
Dispose of in a manner consistent with federal, state, and local regulations.

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Section 14 - TRANSPORT INFORMATION

IATA
No information available.
IMO
No information available.
RID/ADR
No information available.

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 23505-21-7: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 23505-21-7 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 23505-21-7 is not listed on the TSCA inventory.
It is for research and development use only.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  2,6-二氯-N-羟基苯羧酰亚胺 在 silver hexafluoroantimonate 、 carbonyl(pentamethylcyclopentadienyl)cobalt diiodide 、 溶剂黄146 、 1,8-二氮杂双环[5.4.0]十一碳-7-烯 作用下， 以 1,4-二氧六环 、 2,2,2-三氟乙醇 为溶剂， 反应 23.0h， 生成 2-(2,6-dichlorophenyl)quinazolin-4(3H)-one
  参考文献：
  名称：

  钴稳态催化烯胺酮和恶二唑酮与喹唑啉酮的偶联

  摘要：

  过渡金属催化以其多种配位反应模式彻底改变了现代合成化学。然而，这种反应性的多样性也是催化剂失活的主要原因，这是一个持续存在的问题，可能会显着损害其合成价值。稳态催化是一种即使在化学干扰时也能维持其生产催化循环的催化过程，本文提出将其作为应对挑战的有效策略。特别是，已经开发了一种钴稳态催化过程，用于烯胺酮和恶二唑酮与喹唑啉酮的耐水偶联。动态共价键作为机械手柄，优先将水缓冲到烯胺酮上，并通过释放的仲胺进行反向交换，从而确保可逆地进入钴的休眠和活性状态以进行生产催化。通过这种稳态催化模式，喹唑啉酮具有广泛的结构范围，可以进一步细化为不同的药物活性剂。

  DOI：

  10.1021/acs.joc.2c01934
• 作为产物：
  描述：

  1,3-二氯苯乙炔 在 羟胺 作用下， 生成 2,6-二氯-N-羟基苯羧酰亚胺
  参考文献：
  名称：

  Heterocyclic compounds useful to treat HCV

  摘要：

  本发明涉及替代二苯杂环化合物及其制药组合物，可抑制HCV病毒的复制。本发明还涉及使用该化合物和/或组合物来抑制HCV的复制和/或增殖，并用于治疗或预防HCV感染。

  公开号：

  US20040142985A1

文献信息

• DERIVATIVES OF UREAS OF PIPERIDINE OR PYRROLIDINE, THEIR PREPARATION AND THEIR THERAPEUTICAL USE
  申请人：BRAUN Alain

  公开号：US20090176775A1

  公开（公告）日：2009-07-09

  The present invention is related to a compound of formula (I): wherein i, j, n, o, p, q, r, R 1a , R 1b , R 1c , R 1d , R 2a , R 2b , R 2c , R 2d , R 3a , R 3b and R 4 are as defined herein, or an addition salt with an acid thereof, or a hydrate or solvate thereof, its preparation, pharmaceutical composition, and uses for treating a disease in which the enzyme 11β-HSD1 is involved.

  本发明涉及一种具有以下式（I）的化合物： 其中i、j、n、o、p、q、r、R1a、R1b、R1c、R1d、R2a、R2b、R2c、R2d、R3a、R3b和R4如本文所定义，或其与酸的加合盐，或其水合物或溶剂合物，其制备、药物组合物以及用于治疗11β-HSD1酶参与的疾病的用途。
• Structure–activity relationships of acyloxyamidine cytomegalovirus DNA polymerase inhibitors
  作者：John A. Tucker、Terrance L. Clayton、Connie G. Chidester、Martin W. Schulz、Leigh E. Harrington、Steven J. Conrad、Yoshihiko Yagi、Nancee L. Oien、David Yurek、Ming-Shang Kuo

  DOI：10.1016/s0968-0896(99)00319-3

  日期：2000.3

  initio molecular orbital calculations combined with qualitative estimates of steric interaction energies suggest that the lowest energy conformations of the acyloxyamidine linker are characterized by an extended planar CAr-C=N-O-C arrangement and either a syn-periplanar or anti-periplanar N-O-C-C(Ar') arrangement. Only the anti-periplanar conformation was observed in the crystal structures of three

  本文描述了新型的巨细胞病毒DNA聚合酶抑制剂的结构活性关系，该抑制剂具有两个通过酰氧基oxy连接子连接的芳基。对其中末端基团不同的一系列类似物的研究表明，在先导化合物的2,4-二氯苯基周围有非常窄的SAR，但苯并噻唑环的各种替代物均具有活性。其中最引人注目的是化合物78的异恶唑环，与先导化合物相比，其效价提高了30倍。我们还描述了10个类似物的设计，合成和评估，其中酰氧基am连接基被等位基团修饰或替代。结构-活性关系研究确定了接头-NH2基团是关键的药效学元素。从头算分子轨道计算与对空间相互作用能的定性估计相结合，表明酰氧基am连接子的最低能构象具有扩展的平面CAr-C = NOC排列以及同平面或反平面NOCC（Ar'）安排。在三个酰氧基am的晶体结构中仅观察到反平面构象。在这些研究的基础上设计的最有效的连接基修饰化合物是氨基甲酸20 20，在巨细胞病毒DNA聚合酶抑制试验中，氨基甲酸am的含量约为对照酰氧基am
• [EN] SUBSTITUTED DIPHENYL ISOXAZOLES, PYRAZOLES AND OXADIAZOLES USEFUL FOR TREATING HCV INFECTION<br/>[FR] DIPHENYL ISOXAZOLES, PYRAZOLES ET OXADIAZOLES SUBSTITUES, DESTINES AU TRAITEMENT D'UNE INFECTION PAR LE VHC
  申请人：RIGEL PHARMACEUTICALS INC

  公开号：WO2004099164A1

  公开（公告）日：2004-11-18

  The present invention relates to substituted diphenyl heterocycle compounds and pharmaceutical compositions thereof that inhibit replication of HCV virus. The present invention also relates to the use of the compounds and/or compositions to inhibit HCV replication and/or proliferation and to treat or prevent HCV infections.

  本发明涉及替代二苯基杂环化合物及其药物组成物，其抑制HCV病毒的复制。本发明还涉及使用这些化合物和/或组成物来抑制HCV的复制和/或增殖，以及治疗或预防HCV感染。
• Condensation of Vilsmeier salts, derived from tetraalkylureas, with amidoximes: a novel approach to access N,N-dialkyl-1,2,4-oxadiazol-5-amines
  作者：Dongshan Su、Haifeng Duan、Zhonglin Wei、Jungang Cao、Dapeng Liang、Yingjie Lin

  DOI：10.1016/j.tetlet.2013.10.061

  日期：2013.12

  A novel approach, condensation of Vilsmeier salts and amidoximes, to access N,N-dialkyl-1,2,4-oxadiazol-5-amines has been developed. By this approach, a broad range of N,N-dialkyl-1,2,4-oxadiazol-5-amines, including aromatic, heteroaromatic, and aliphatic substituents, can be synthesized in good to high yields (up to 82%) under mild reaction conditions.

  已经开发出一种新颖的方法，即维斯迈尔盐和酰胺肟的缩合，以得到N，N-二烷基-1，2，4-恶二唑-5-胺。通过这种方法，可以在较高的收率下（高至82％）合成高含量的N，N-二烷基-1,2,4-恶二唑-5-胺，包括芳族，杂芳族和脂族取代基。反应条件温和。
• Substituted diphenyl heterocycles useful for treating HCV infection
  申请人：——

  公开号：US20030165561A1

  公开（公告）日：2003-09-04

  The present invention relates to substituted diphenyl heterocycle compounds and pharmaceutical compositions thereof that inhibit replication of HCV virus. The present invention also relates to the use of the compounds and/or compositions to inhibit HCV replication and/or proliferation and to treat or prevent HCV infections.

  本发明涉及替代二苯基杂环化合物及其制药组合物，可抑制HCV病毒的复制。本发明还涉及利用这些化合物和/或组合物来抑制HCV的复制和/或增殖，并用于治疗或预防HCV感染。