3-氨基-4-(甲胺基)苯腈 | 64910-46-9

• 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-氨基-4-(甲胺基)苯腈
• 中文别名: 3-氨基-4-(甲基氨基)苯甲腈
• 英文名称: 3-amino-4-(methylamino)benzonitrile
• 英文别名: 4-methylamino-3-aminobenzonitrile
• CAS: 64910-46-9
• 化学式: C₈H₉N₃
• mdl: MFCD03407328
• 分子量: 147.18
• InChiKey: ZZVVQSAUJWSQBV-UHFFFAOYSA-N

物化性质

• 熔点：
  139 °C
• 沸点：
  346.8±32.0 °C(Predicted)
• 密度：
  1.15±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.9
• 重原子数：
  11
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.125
• 拓扑面积：
  61.8
• 氢给体数：
  2
• 氢受体数：
  3

安全信息

• 危险品标志：
  Xn
• 安全说明：
  S36/37
• 危险类别码：
  R20/21/22
• 海关编码：
  2926909090
• 危险品运输编号：
  UN 3439
• 危险性防范说明：
  P261,P280,P305+P351+P338
• 危险性描述：
  H302,H312,H315,H319,H332,H335
• 储存条件：
  2-8°C

SDS

Name:	3-Amino-4-(methylamino)benzonitrile 90+% Material Safety Data Sheet
Synonym:
CAS:	64910-46-9

Section 1 - Chemical Product MSDS Name:3-Amino-4-(methylamino)benzonitrile 90+% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
64910-46-9	3-Amino-4-(methylamino)benzonitrile	90+%	unlisted

Hazard Symbols: XN
Risk Phrases: 20/21/22

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Harmful by inhalation, in contact with skin and if swallowed.Air sensitive.Moisture sensitive.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. Harmful if absorbed through the skin.
Ingestion:
Harmful if swallowed. May cause irritation of the digestive tract.
Inhalation:
Harmful if inhaled. May cause respiratory tract irritation.
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. 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:

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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.
Store under nitrogen.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 64910-46-9: 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: brown
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 136 - 140 deg C(decom)
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: C8H9N3
Molecular Weight: 147.18

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials, moisture, exposure to air, contact with water.
Incompatibilities with Other Materials:
Acids, strong oxidizing agents, alcohols.
Hazardous Decomposition Products:
Hydrogen cyanide, nitrogen oxides, carbon monoxide, carbon dioxide, ammonia.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 64910-46-9 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3-Amino-4-(methylamino)benzonitrile - 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
Shipping Name: NITRILES, SOLID, TOXIC, N.O.S.*
Hazard Class: 6.1
UN Number: 3276
Packing Group: III
IMO
Shipping Name: NITRILES, TOXIC, N.O.S.
Hazard Class: 6.1
UN Number: 3276
Packing Group: III
RID/ADR
Shipping Name: NITRILES, TOXIC, N.O.S.
Hazard Class: 6.1
UN Number: 3276
Packing group: III

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 20/21/22 Harmful by inhalation, in contact with
skin and if swallowed.
Safety Phrases:
S 36/37 Wear suitable protective clothing and
gloves.
WGK (Water Danger/Protection)
CAS# 64910-46-9: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 64910-46-9 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 64910-46-9 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：

  3-氨基-4-(甲胺基)苯腈 在 sodium metabisulfite 、 lithium hexamethyldisilazane 作用下， 以 四氢呋喃 、 二甲基亚砜 为溶剂， 反应 26.5h， 生成 DB2429
  参考文献：
  名称：

  用于特异性识别 DNA 小沟中 G⋅C 碱基对的小序列敏感化合物。

  摘要：

  一系列新型小尺寸二脒与噻吩和修饰的 N-烷基苯并咪唑 σ 孔模块代表与单个 G·C 碱基对 (bp) DNA 序列的特异性结合。N-烷基或芳香环的变化对DNA小沟的微观结构敏感。合成了十三种新化合物来测试它们的结合亲和力和选择性。合成目标二脒所需的二氰基苯并咪唑是通过不同醛与不同3-氨基-4-（烷基-或苯基-氨基）苯甲腈的缩合/环化反应制备的。最终的二脒使用双三甲基甲硅烷基氨基锂(LiN[Si(CH 3 ) 3 ] 2 )或Pinner方法合成。通过生物传感器-SPR、荧光光谱、DNA热熔解、ESI-MS光谱、圆二色性和分子动力学等多种生物物理方法研究，与相似序列AAATTT和AAAGCTTT相比，新合成的化合物对AAAGTTT表现出很强的结合力和选择性。荧光光谱测定的结合亲和力结果与生物传感器-SPR获得的结果一致。这些小尺寸单 G·C bp 高度特异性结合物扩展了未来生物应用的化合物数据库。

  DOI：

  10.1002/chem.201904396
• 作为产物：
  描述：

  4-氯-3-硝基苯甲腈 在 palladium 10% on activated carbon 、 氢气 作用下， 以 乙醇 为溶剂， 生成 3-氨基-4-(甲胺基)苯腈
  参考文献：
  名称：

  DAPI苯并咪唑类似物的合成，DNA结合和抗胰蛋白酶活性

  摘要：

  通过应用Pinner方法（5a – c，10和13a）或制备a胺肟中间体（还原为相应的am）（15a – c），从相应的二氰基类似物制备了一系列新型的苯并咪唑二idine 。在体外评估了新am的抗原生动物寄生虫布鲁氏罗得氏锥虫（T. b。r。）。与亲本I相比，噻吩类似物5b和N-甲基化合物15a显示出优越的抗锥虫活性。

  DOI：

  10.1016/j.bmcl.2016.11.006
• 作为试剂：
  描述：

  4-(甲基氨基)-3-硝基苯甲腈 、 无水氯化钙 、 water ethanol 在 铁粉 氮气 、 二氯甲烷 、 水 、 Brine 、 Sodium sulfate-III 、 3-氨基-4-(甲胺基)苯腈 作用下， 反应 2.0h， 以to give 20.5 g of the desired product, 3-amino-4-methylamino-benzonitrile, 400 MHz 1H NMR (CD3OD) δ (ppm): 7.02 (d, J=8 Hz, 1H), 6.86 (s, 1H) 6.51 (d, J=8 Hz, 1H), 3.28 (s, br, 3H)的产率得到2-Formyl-1-methyl-1H-benzoimidazole-5-carbonitrile
  参考文献：
  名称：

  BENZIMIDAZOLYL COMPOUNDS

  摘要：

  本文披露了化合物及其药学上可接受的盐，其中化合物的结构如规范中所定义的I式。还披露了相应的制药组合物、治疗方法、合成方法和中间体。

  公开号：

  US20080280933A1

文献信息

• 一类苯并咪唑类衍生物、其制备方法及应用
  申请人：浙江省化工研究院有限公司

  公开号：CN112824402B

  公开（公告）日：2023-02-28

  本发明公共了一类具有通式A‑1结构式的苯并咪唑类衍生物：各取代基的定义见说明书。本发明还公开了所述苯并咪唑类衍生物的制备方法及用途。本发明提供的苯并咪唑类衍生物适合用于农用杀虫。
• [EN] ROR NUCLEAR RECEPTOR MODULATORS<br/>[FR] MODULATEURS DES RÉCEPTEURS NUCLÉAIRES ROR
  申请人：ABBVIE INC

  公开号：WO2016198908A1

  公开（公告）日：2016-12-15

  The invention provides compounds of Formula (I) pharmaceutically acceptable salts, pro-drugs, biologically active metabolites, stereoisomers and isomers thereof wherein the variable are defined herein. The compounds of the invention are useful for treating immunological conditions.

  本发明提供了式(I)化合物的药物可接受的盐、前药、生物活性代谢物、立体异构体和它们的同分异构体，其中变量如本文所述定义。本发明的化合物用于治疗免疫性疾病。
• Reaction of Thiocarbonyl Fluoride Generated from Difluorocarbene with Amines
  作者：Jiao Yu、Jin-Hong Lin、Ji-Chang Xiao

  DOI：10.1002/anie.201710186

  日期：2017.12.22

  The reaction of thiocarbonyl fluoride, generated from difluorocarbene, with various amines under mild conditions is described. Secondary amines, primary amines, and o‐phenylenediamines are converted to thiocarbamoyl fluorides, isothiocyanates, and difluoromethylthiolated heterocycles, respectively. Thiocarbamoyl fluorides were further transformed into trifluoromethylated amines by using a one‐pot process

  描述了在温和条件下由二氟卡宾生成的硫代羰基氟化物与各种胺的反应。仲胺，伯胺和邻苯二胺分别转化为硫代氨基甲酰氟，异硫氰酸酯和二氟甲基硫代杂环。硫氨甲酰氟通过一锅法进一步转化为三氟甲基化胺。硫代羰基氟化物在原位生成，并在温和条件下在一锅中迅速完全转化；因此，不需要特殊的安全预防措施。
• [EN] 2-(4-ARYL-1H-IMIDAZOL-1-YL)ANILINE COMPOUNDS<br/>[FR] COMPOSÉS 2-(4-ARYL-1H-IMIDAZOL-1-YL)ANILINE
  申请人：UNIV COLORADO REGENTS

  公开号：WO2015171951A1

  公开（公告）日：2015-11-12

  The present invention provides compounds that are useful as vaccine adjuvants and/or antitumor agents and methods for producing and using the same. In one particular aspect of the invention, compounds of the invention are of the formula (I) where R1, R2, R3 and Ar1 are those defined herein.

  本发明提供了作为疫苗佐剂和/或抗肿瘤药物有用的化合物，以及制备和使用这些化合物的方法。在本发明的一个特定方面，本发明的化合物具有以下式（I）的结构，其中R1、R2、R3和Ar1如本文所定义。
• [EN] BENZOXAZINONE DERIVATIVES FOR THE TREATMENT OF GLYTL MEDIATED DISORDERS<br/>[FR] DÉRIVÉS DE BENZOXAZINONE POUR TRAITER DES TROUBLES INDUITS PAR GLYTL
  申请人：GLAXO GROUP LTD

  公开号：WO2011012622A1

  公开（公告）日：2011-02-03

  The present invention relates to benzoxazinone derivatives, processes for their preparation, pharmaceutical compositions and medicaments containing them and to their use in treating disorders mediated by GlyT1, including neurological and neuropsychiatric disorders, in particular psychoses, dementia or attention deficit disorder.

  本发明涉及苯并噁唑酮衍生物，其制备方法，含有它们的药物组合物和药物，以及它们在治疗由GlyT1介导的疾病中的应用，包括神经系统和神经精神疾病，特别是精神病、痴呆或注意力缺陷障碍。