3,4-二氨基二苯甲酮单盐酸盐 | 57070-71-0

• 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: 3,4-二氨基二苯甲酮单盐酸盐
• 中文别名: 3,4-二氨基苯甲酮盐酸盐
• 英文名称: 3,4-diaminobenzophenone hydrochloride
• 英文别名: (3,4-diaminophenyl)-phenylmethanone;hydron;chloride
• CAS: 57070-71-0
• 化学式: C₁₃H₁₂N₂O*ClH
• mdl: MFCD00035481
• 分子量: 248.712
• InChiKey: VNCHICMXBKDTOS-UHFFFAOYSA-N

物化性质

• 熔点：
  210-215 °C
• 稳定性/保质期：
  遵照规定使用和储存，则不会分解。

计算性质

• 辛醇/水分配系数(LogP)：
  1.77
• 重原子数：
  17
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  69.1
• 氢给体数：
  3
• 氢受体数：
  3

安全信息

• 安全说明：
  S24/25
• 储存条件：
  存于阴凉干燥处

SDS

Name:	3 4-Diaminobenzophenone Monohydrochloride 97% Material Safety Data Sheet
Synonym:	None known
CAS:	57070-71-0

Section 1 - Chemical Product MSDS Name:3 4-Diaminobenzophenone Monohydrochloride 97% Material Safety Data Sheet
Synonym:None known

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
57070-71-0	3,4-Diaminobenzophenone Monohydrochlor	97	260-541-5

Hazard Symbols: None Listed.
Risk Phrases: None Listed.

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation.
Ingestion:
May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated.
Chronic:
No information found.

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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. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or 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:

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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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
Extinguishing Media:
Use agent most appropriate to extinguish fire. Use water spray, dry chemical, carbon dioxide, or appropriate 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. Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions.
Provide ventilation.

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Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

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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# 57070-71-0: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Solid
Color: green
Odor: none reported
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 210.00 - 215.00 deg C
Autoignition Temperature: Not applicable.
Flash Point: Not applicable.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C13H12N2O.HCl
Molecular Weight: 248.71

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, dust generation, excess heat, strong oxidants.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Hydrogen chloride, carbon monoxide, oxides of nitrogen, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 57070-71-0 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3,4-Diaminobenzophenone Monohydrochloride - 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
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
S 28A After contact with skin, wash immediately with
plenty of water.
S 37 Wear suitable gloves.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 57070-71-0: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 57070-71-0 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 57070-71-0 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

制备方法与用途

制备方法

由邻二氯苯经苯甲酰氯，胺化而得。

合成制备方法

同样由邻二氯苯经苯甲酰氯，胺化而得。

用途简介

用作医药中间体，用于生产驱虫药甲苯咪唑。

用途

用作医药中间体，用于生产驱虫药甲苯咪唑。

反应信息

• 作为反应物：
  描述：

  3,4-二氨基二苯甲酮单盐酸盐 在 吡啶 、 sodium hydroxide 作用下， 以 水 为溶剂， 反应 12.0h， 生成 甲苯咪唑
  参考文献：
  名称：

  Viswanathan, N.; Sidhaye, A. R., Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 1985, vol. 24, p. 948 - 951

  摘要：

  DOI：
• 作为产物：
  描述：

  3,4-二硝基甲苯 在 镍 chromium(VI) oxide 、 三氯化铝 、 氯化亚砜 、 硫酸 、 氢气 作用下， 以 四氢呋喃 为溶剂， 反应 29.17h， 生成 3,4-二氨基二苯甲酮单盐酸盐
  参考文献：
  名称：

  Dobrodei; El'tsov, Russian Journal of General Chemistry, 1998, vol. 68, # 4, p. 620 - 629

  摘要：

  DOI：

文献信息

• Synthesis of 2-thiobenzimidazole derivatives as potential antifilarial agents
  作者：Siya Ram、Dean S. Wise、Leroy B. Townsend

  DOI：10.1002/jhet.5570220525

  日期：1985.9

  Several 5-benzoyl-2-thiobenzimidazole and 2-thiobenzimidazole aliphatic acids, esters, and N,N-dialkyl-carboxamides and thiocarboxamides were prepared by reacting bromo aliphatic acids, bromo aliphatic esters, and N,N-dialkylcarbamoyl or thiocarbamoyl chlorides with 5-benzoyl-2-thiobenzimidazole or 2-thiobenzimidazole in the presence of base. 2-Thiocarbomethoxy- and 2-thiocarboethoxybenzimidazole were

  几种5-苯甲酰基-2-硫代苯并咪唑和2-硫代苯并咪唑的脂族酸，酯，N，N-二烷基甲酰胺和硫代羧酰胺是通过使溴代脂肪酸，溴代脂族酸酯和N，N-二烷基氨基甲酰基或硫代氨基甲酰氯与5在碱存在下的-苯甲酰基-2-硫代苯并咪唑或2-硫代苯并咪唑 在碱存在下，通过2-硫代苯并咪唑与氯甲酸甲酯或氯甲酸乙酯反应，制得2-硫代羰基甲氧基-和2-硫代羰基乙氧基苯并咪唑。但是，使5-苯甲酰基-2-硫代苯并咪唑与氯甲酸乙酯反应，得到5-苯甲酰基-2-乙基硫代苯并咪唑。
• Discovery of novel benzimidazole acyclic <i>C</i>‐nucleoside DNA intercalators halting breast cancer growth
  作者：Mohamed N. Abd Al Moaty、Yeldez El Kilany、Laila Fathy Awad、Nihal Ahmed Ibrahim、Marwa M. Abu‐Serie、Amira El‐Yazbi、Mohamed Teleb

  DOI：10.1002/ardp.202300454

  日期：2024.1

  selective derivatives against MCF-7 (half-maximal inhibitory concentration [IC50] = 0.060 and 0.080 µM, selectivity index [SI] = 9.68 and 8.27, respectively) and MDA-MB-231 cells (IC50 = 0.299 and 0.166 µM, SI = 1.94 and 3.98, respectively). Thus, they were identified as the study hits for mechanistic studies. Both derivatives induced DNA damage at 0.24 and 0.29 μM, respectively. The DNA damage kinetics

  乳腺癌仍然是全世界最常见的癌症。在实践中，成功的临床结果是通过靶向 DNA 实现的。随着新型 DNA 靶向剂的引入取得进展，本文采用“糖方法”设计来开发带有与碳水化合物附属物相连的药效基序的新型嵌入剂。据此，合理设计、合成了新的苯并咪唑无环C核苷，并通过MTT（3-[4,5-二甲基噻唑-2-基]-2,5二苯基四唑溴化物）测定法评价其对MCF-7和MDA的细胞毒性。 -MB-231乳腺癌细胞与正常成纤维细胞（Wi-38）相比，与阿霉素相比。 ( 1S , 2R , 3S , 4R )-2-(1,2,3,4,5-五羟基)戊基-1H- 5,6-二氯苯并咪唑7和( 1S , 2R , 3S ,4 R )-2-(1,2,3,4,5-五羟基)戊基-1 H -萘噻咪唑13是针对 MCF-7 的最有效和选择性衍生物（半最大抑制浓度 [IC 50 ] = 0.060和 0.080 µM，选择性指数 [SI]
• N2-1H-Benzimidazol-2-yl-N4-phenyl-2,4-pyrimidinediamines and N2-1H-benzimidazol-2-yl-5,6,7,8-tetrahydro-N4-phenyl-2,4-quinazolinediamines as potential antifilarial agents
  作者：Mario M. Angelo、Daniel Ortwine、Donald F. Worth、Leslie M. Werbel

  DOI：10.1021/jm00363a017

  日期：1983.9

  A series of N2-1H-benzimidazol-2-yl-N4-phenyl-2,4-pyrimidinediamines and N2-1H-benzimidazol-2-yl-5,6,7,8-tetrahydro-N4-phenyl-2,4-quinazolinediamines (XI) was synthesized for antifilarial evaluation. Condensation of the requisite beta-keto ester (VI) with N-cyanoguanidine afforded 2-pyrimidinylcyanamides (VIIa,b) and (5,6,7,8-tetrahydro-4-hydroxy-2-quinazolinyl)cyanamide (VIIc). Reaction of VII with a substituted o-phenylenediamine gave 2-(1H-benzimidazol-2-ylamino)-4-pyrimidinols and 2-[(5,6-dichloro-1H-benzimidazol-2-yl)amino]-5,6,7, 8-tetrahydro-4-quinazolinol (IX). Chlorination with phosphoryl chloride, followed by condensation with the appropriate substituted benzenamine, gave the desired N2-1H-benzimidazol-2-yl-N4-phenyl-2,4-pyrimidinediamines and N2-1H-benzimidazol-2-yl-5,6,7,8-tetrahydro-N4-phenyl-2,4-quinazolinediamines (XI). None of these compounds possessed antifilarial activity against Litomosoides carinii or Brugia pahangi infections in jirds.
• Bahr; Usbeck, Pharmazie, 1986, vol. 41, # 10, p. 735 - 736
  作者：Bahr、Usbeck

  DOI：——

  日期：——
• RAM, S.;WISE, D. S.;TOWNSEND, LEROY, B., J. HETEROCYCL. CHEM., 1985, 22, N 5, 1269-1274
  作者：RAM, S.、WISE, D. S.、TOWNSEND, LEROY, B.

  DOI：——

  日期：——