3,5-二(三氟甲基)苯甲胺盐酸盐 | 97603-94-6

• 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: 3,5-二(三氟甲基)苯甲胺盐酸盐
• 中文别名: 3,5-双(三氟甲基)苄脒盐酸盐；3,5-双(三氟甲基)苯甲脒盐酸盐
• 英文名称: 3,5-bis(trifluoromethyl)benzimidamide hydrochloride
• 英文别名: 3,5-bis-(trifluoromethyl)benzamidine hydrochloride；3,5-bis-trifluoromethyl-benzamidine; hydrogen chloride；3,5-Bis(trifluoromethyl)benzamidine hydrochloride；3,5-bis(trifluoromethyl)benzenecarboximidamide;hydrochloride
• CAS: 97603-94-6
• 化学式: C₉H₆F₆N₂*ClH
• mdl: MFCD00276604
• 分子量: 292.611
• InChiKey: GOCQSQHVIVLYOG-UHFFFAOYSA-N

物化性质

• 熔点：
  118 °C
• 稳定性/保质期：
  常温常压下稳定，避免与湿气、水源或氧化剂接触。

计算性质

• 辛醇/水分配系数(LogP)：
  2.65
• 重原子数：
  18
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.222
• 拓扑面积：
  51.6
• 氢给体数：
  2
• 氢受体数：
  7

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S26,S36/37/39
• 危险类别码：
  R36/37/38
• 海关编码：
  2925290090
• 储存条件：
  密封保存，存放在阴凉干燥的地方，并远离氧化剂和水源。

SDS

Name:	3 5-Bis(trifluoromethyl)benzenecarboximidamide hydrochloride Material Safety Data Sheet
Synonym:	none know
CAS:	97603-94-6

Section 1 - Chemical Product MSDS Name:3 5-Bis(trifluoromethyl)benzenecarboximidamide hydrochloride Material Safety Data Sheet
Synonym:none know

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
97603-94-6	3,5-Bis(trifluoromethyl)benzenecarboxi	95+%	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:
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.
Ingestion:
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:
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. Avoid generating dusty conditions.

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Section 7 - HANDLING and STORAGE
Handling:
Use with adequate ventilation. Minimize dust generation and accumulation. 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# 97603-94-6: 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:
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: Crystalline powder
Color: White
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 122 - 124 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: C9H6F6N2.HCl
Molecular Weight: 292.61

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents, strong bases, reducing agents.
Hazardous Decomposition Products:
Hydrogen chloride, carbon monoxide, oxides of nitrogen, carbon dioxide, fluorine, hydrogen fluoride gas.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 97603-94-6 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3,5-Bis(trifluoromethyl)benzenecarboximidamide hydrochloride - 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: Not regulated.
Hazard Class:
UN Number:
Packing Group:
IMO
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
RID/ADR
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing group:

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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 22 Do not breathe dust.
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
WGK (Water Danger/Protection)
CAS# 97603-94-6: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 97603-94-6 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 97603-94-6 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：

  3,5-二(三氟甲基)苯甲胺盐酸盐 在 1,10-菲罗啉 、 copper diacetate 、 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 24.0h， 以75%的产率得到3,5-bis(3,5-bis(trifluoromethyl)phenyl)-4H-1,2,4-triazole
  参考文献：
  名称：

  Copper-Mediated Sequential C–N and N–N Bond Formation: Facile Synthesis of Symmetrical 1,2,4-Triazoles

  摘要：

  Via a one-pot process, catalyzed by Cu(OAc)(2), a series of 3,5-disubstituted 4H-1,2,4-triazoles was conveniently and efficiently synthesized by using low-toxicity, stable, readily available, inexpensive amidine hydrochloride.

  DOI：

  10.1055/s-0033-1338985
• 作为产物：
  描述：

  Methyl 3,5-bis(trifluoromethyl)benzenecarboximidate;hydrochloride 、 氨 生成 3,5-二(三氟甲基)苯甲胺盐酸盐
  参考文献：
  名称：

  MEDWID, JEFFREY B.;PAUL, ROLF;BAKER, JANNIE S.;BROCKMAN, JOHN A.;DU, MILA+, J. MED. CHEM., 33,(1990) N, C. 1230-1241

  摘要：

  DOI：

文献信息

• DPP IV inhibitors
  申请人：——

  公开号：US20030130281A1

  公开（公告）日：2003-07-10

  The present invention relates to compounds of formula (I) 1 wherein R 1 , R 2 , and X are as defined in the description and claims, and pharmaceutically acceptable salts thereof. The compounds are useful for the treatment and/or prophylaxis of diseases which are associated with DPP IV, such as diabetes, particularly non-insulin dependent diabetes mellitus, and impaired glucose tolerance.

  本发明涉及以下式（I）的化合物： 其中R1、R2和X如描述和权利要求中所定义，并且其药学上可接受的盐。这些化合物可用于治疗和/或预防与DPP IV相关的疾病，如糖尿病，特别是非胰岛素依赖型糖尿病和糖耐量受损。
• First synthesis and biological evaluation of 4-amino-2-aryl-6,9-dichlorobenzo[g]pteridines as inhibitors of TNF-α and IL-6
  作者：Antonio Guirado、José I. López Sánchez、Antonio J. Ruiz-Alcaraz、Pilar García-Peñarrubia、Delia Bautista、Jesús Gálvez

  DOI：10.1016/j.ejmech.2013.05.020

  日期：2013.8

  A direct new synthetic method on the chemistry of benzo[g]pteridines is reported. Reactions between 5,8-dichloro-2,3-dicyanoquinoxaline and benzamidines gave 4-amino-2-aryl-6,9-dichlorobenzo[g]pteridines in high to quantitative yields. The molecular structure of an N-acetyl derivative of a member of this family of compounds, 4-acetamido-6,9-dichloro-2-phenylbenzo[g]pteridine, was determined by X-ray

  报道了一种直接的合成苯并[g]蝶啶化学新方法。5,8-二氯-2,3-二氰基喹喔啉与苯甲idine之间的反应以高产率至定量产率得到4-氨基-2-芳基-6,9-二氯苯并[g]蝶啶。通过X射线晶体学测定该化合物家族的成员4-乙酰氨基-6,9-二氯-2-苯基苯并[g]蝶啶的N-乙酰基衍生物的分子结构。评价合成的化合物作为促炎细胞因子TNF-α和IL-6的抑制剂的潜在抗炎活性。化合物5b，5d和5i显示出两种细胞因子的最高抑制水平。其余的化合物分为系列（5a，5f，5g和5h），但只有化合物5c和5e不能抑制TNF-α，并且是对IL-6的影响较小的两种化合物，它们也都能达到良好的TNF-α抑制水平。 α甚至更高水平的IL-6抑制。
• Palladium-Catalyzed Carbonylative Reactions of 1-Bromo-2-fluorobenzenes with Various Nucleophiles: Effective Combination of Carbonylation and Nucleophilic Substitution
  作者：Jianbin Chen、Kishore Natte、Helfried Neumann、Xiao-Feng Wu

  DOI：10.1002/chem.201405221

  日期：2014.12.1

  A systematic study on the carbonylative transformation of 1‐bromo‐2‐fluorobenzenes with various nucleophiles has been performed. Different types of double nucleophiles, such as NN, NC, OC, and NS, can be effectively applied as coupling partners. The corresponding six‐membered heterocycles were isolated in moderate to good yields.

  对1-溴-2-氟苯与各种亲核试剂的羰基化转化进行了系统的研究。不同类型的双亲核试剂，例如N，N'-  N，N-  C，O  C，和N  S，可以有效地应用作为偶联。相应的六元杂环化合物以中等至良好的收率被分离出来。
• Pyrazolopyrimidines: Potent Inhibitors Targeting the Capsid of Rhino- and Enteroviruses
  作者：Vadim A. Makarov、Heike Braun、Martina Richter、Olga B. Riabova、Johannes Kirchmair、Elena S. Kazakova、Nora Seidel、Peter Wutzler、Michaela Schmidtke

  DOI：10.1002/cmdc.201500304

  日期：2015.10

  characterization of pyrazolopyrimidines, a well‐tolerated and potent class of novel EV inhibitors. The compounds inhibit the replication of a broad spectrum of EV in vitro with IC50 values between 0.04 and 0.64 μM for viruses resistant to pleconaril, a known capsid‐binding inhibitor, without affecting cytochrome P450 enzyme activity. Using virological and genetics methods, the viral capsid was identified

  当前尚无可用于治疗由肠病毒（EV）引起的急性和慢性疾病的药物，例如普通感冒，脑膜炎，脑炎，肺炎和心肌炎，伴或不伴连续性扩张性心肌病。在这里，我们报告吡唑并嘧啶的发现和表征，吡唑并嘧啶是一类耐受性强且有效的新型EV抑制剂。化合物抑制EV的体外广谱与IC的复制50值之间的0.04和0.64μ中号适用于对pleconaril（一种已知的衣壳结合抑制剂）有抗性的病毒，而不会影响细胞色素P450酶的活性。使用病毒学和遗传学方法，病毒衣壳被确定为最有希望的，口服生物利用的化合物3-（4-三氟甲基苯基）氨基-6-苯基吡唑并[3,4- d ]嘧啶-4-胺（OBR-5 ）的靶标-340）。柯萨奇病毒B3引起的小鼠慢性心肌炎的预防性和治疗性应用都得到了证明。小鼠体内良好的药代动力学，毒理学和药效学特征使OBR-5340成为高度有前途的候选药物，并且正在进行非临床监管计划。
• Microwave-assisted synthesis of quinazolinone derivatives by efficient and rapid iron-catalyzed cyclization in water
  作者：Xiaodong Zhang、Deju Ye、Haifeng Sun、Diliang Guo、Jiang Wang、He Huang、Xu Zhang、Hualiang Jiang、Hong Liu

  DOI：10.1039/b916124b

  日期：——

  A green, rapid, and efficient method was developed for synthesizing quinazolinone derivatives from substituted 2-halobenzoic acids and amidines via microwave-assisted iron-catalyzed cyclization with or without ligand in water (methods A and B) or DMF (methods C and D). With these methods, moderate to high yields of the desired products can be obtained from even inactive substrates, such as guanidines

  开发了一种绿色，快速，高效的合成方法 喹唑啉酮衍生物 从替代 2-卤代苯甲酸 和 idine 通过微波辅助的铁催化环化 有还是没有 配体 在 水（方法A和B）或DMF（方法C和D）。通过这些方法，即使是无活性的底物，例如胍。据我们所知，这是关于在水介质中通过铁催化的C–N偶联合成N-杂环化合物的第一份报告。