2-氯-6-(三氟甲基)烟醛 | 944900-06-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 中文名称: 2-氯-6-(三氟甲基)烟醛
• 英文名称: 2-chloro-6-(trifluoromethyl)pyridine-3-carbaldehyde
• 英文别名: 2-Chloro-6-(trifluoromethyl)nicotinaldehyde
• CAS: 944900-06-5
• 化学式: C₇H₃ClF₃NO
• 分子量: 209.555
• InChiKey: XGRYCVUVCDXRIW-UHFFFAOYSA-N

物化性质

• 沸点：
  225.3±40.0 °C(Predicted)
• 密度：
  1.499±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  13
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  30
• 氢给体数：
  0
• 氢受体数：
  5

安全信息

• 危险性防范说明：
  P280,P305+P351+P338
• 危险性描述：
  H302

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2-Chloro-6-(trifluoromethyl)pyridine-3-carbaldehyde
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: 2-Chloro-6-(trifluoromethyl)pyridine-3-carbaldehyde
CAS number: 944900-06-5

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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.
Storage: Store in closed vessels, refrigerated.

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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
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C7H3ClF3NO
Molecular weight: 209.6

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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 chloride, hydrogen fluoride.

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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：

  2-氯-6-(三氟甲基)烟醛 在 titanium(IV) tetraethanolate 、 indium 、 sodium bromide 作用下， 以 四氢呋喃 、 水 为溶剂， 反应 5.0h， 生成 N-{(1R)-1-[2-chloro-6-(trifluoromethyl)pyridin-3-yl]but-3-en-1-yl}-2-methylpropane-2-sulfinamide
  参考文献：
  名称：

  Discovery of novel chiral diazepines as bombesin receptor subtype-3 (BRS-3) agonists with low brain penetration

  摘要：

  The discovery and optimization of a novel series of BRS-3 agonists are described. We explored a potent BRS-3 agonist with low brain penetration to avoid an adverse effect derived from central nervous system exposure. Through the derivatization process, chiral diazepines 9f and 9g were identified as possessing low brain penetration as well as potent in vitro activity against human and mouse BRS-3s. (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.12.106
• 作为产物：
  描述：

  2-氯-6-三氟甲基烟腈 在 二异丁基氢化铝 、 溶剂黄146 作用下， 以 甲苯 、 水 为溶剂， 反应 2.0h， 以33.3%的产率得到2-氯-6-(三氟甲基)烟醛
  参考文献：
  名称：

  [EN] 7-PHENOXYCHROMAN CARBOXYLIC ACID DERIVATIVES
  [FR] DÉRIVÉS D'ACIDE 7-PHÉNOXYCHROMANECARBOXYLIQUE

  摘要：

  化合物的化学式I：（I），其中A，A1，R1，R7a，R7b，R8和R10具有规范中给定的含义，是DP2受体抑制剂，在治疗免疫性疾病、过敏性疾病（如哮喘、过敏性鼻炎和特应性皮炎）以及由前列腺素D2（PGD2）介导的其他炎症性疾病的治疗中有用。化合物的化学式I也可能在治疗涉及Th2 T细胞通过IL-4、IL-5和/或IL-13产生的疾病或医疗状况中有用。

  公开号：

  WO2010075200A1
• 作为试剂：
  描述：

  (2-氯-6-(三氟甲基)吡啶-3-基)甲醇 、 在 silica gel 、 silica 、 ethyl acetate n-hexane 、 2-氯-6-(三氟甲基)烟醛 作用下， 以 二氯甲烷 为溶剂， 反应 3.0h， 生成 2-氯-6-(三氟甲基)烟醛
  参考文献：
  名称：

  FLUOROISOQUINOLINE SUBSTITUTED THIAZOLE COMPOUNDS AND METHODS OF USE

  摘要：

  本发明涉及一种式I的噻唑化合物及其组合物，其在治疗由蛋白激酶B（PKB）介导的疾病方面具有用途，其中变量具有本文所提供的定义。本发明还涉及在治疗与异常细胞生长、癌症、炎症和代谢紊乱有关的疾病状态中使用此类噻唑化合物和其组合物的治疗用途。

  公开号：

  US20110263647A1

文献信息

• [EN] FLUOROISOQUINOLINE SUBSTITUTED THIAZOLE COMPOUNDS AND METHODS OF USE<br/>[FR] THIAZOLES SUBSTITUÉS PAR FLUOROISOQUINOLÉINE ET LEURS MÉTHODES D'APPLICATION
  申请人：AMGEN INC

  公开号：WO2010083246A1

  公开（公告）日：2010-07-22

  The invention relates to thiazole compounds of Formula (I) and compositions thereof useful for treating diseases mediated by protein kinase B (PKB) where the variables have the definitions provided herein. The invention also relates to the therapeutic use of such thiazole compounds and compositions thereof in treating disease states associated with abnormal cell growth, cancer, inflammation, and metabolic disorders.

  该发明涉及式(I)的噻唑化合物及其组合物，用于治疗由蛋白激酶B（PKB）介导的疾病，其中变量具有此处提供的定义。该发明还涉及在治疗与异常细胞生长、癌症、炎症和代谢紊乱相关的疾病状态中使用这种噻唑化合物和其组合物的治疗用途。
• [EN] COMPOUNDS WITH NEMATICIDAL ACTIVITY<br/>[FR] COMPOSÉS PRÉSENTANT UNE ACTIVITÉ NÉMATICIDE
  申请人：BAYER IP GMBH

  公开号：WO2013064460A1

  公开（公告）日：2013-05-10

  The present invention relates to the use of known pyridyl carboxamide derivatives and novel pyridyl carboxamide derivatives as nematicides, compositions containing such compounds and methods for the control of nematodes.

  本发明涉及已知吡啶基羧酰胺衍生物和新型吡啶基羧酰胺衍生物作为线虫杀虫剂的用途，包含这些化合物的组合物和控制线虫的方法。
• NOVEL COMPOUNDS, ISOMER THEREOF, OR PHARMACEUTICALLY ACCEPTABLE SALTS THEREOF AS VANILLOID RECEPTOR ANTAGONIST; AND PHARMACEUTICAL COMPOSITIONS CONTAINING THE SAME
  申请人：KIM Sun-Young

  公开号：US20080312234A1

  公开（公告）日：2008-12-18

  This present invention relates to novel compounds, isomer thereof or pharmaceutically acceptable salts thereof as vanilloid receptor (Vanilloid Receptor 1; VR1; TRPV1) antagonist; and a pharmaceutical composition containing the same. The present invention provides a pharmaceutical composition for preventing or treating a disease such as pain, migraine, arthralgia, neuralgia, neuropathies, nerve injury, skin disorder, urinary bladder hypersensitiveness, irritable bowel syndrome, fecal urgency, a respiratory disorder, irritation of skin, eye or mucous membrane, stomach-duodenal ulcer, inflammatory diseases, ear disease, heart disease and so on.

  本发明涉及一种新型化合物、其异构体或其药学上可接受的盐作为vanilloid受体（Vanilloid Receptor 1；VR1；TRPV1）拮抗剂；以及包含该化合物的药物组合物。本发明提供了一种用于预防或治疗疾病的药物组合物，例如疼痛、偏头痛、关节痛、神经痛、神经病、神经损伤、皮肤疾病、膀胱过敏、肠易激综合症、排便紧迫、呼吸道疾病、皮肤、眼睛或粘膜刺激、胃十二指肠溃疡、炎症性疾病、耳疾病、心脏疾病等。
• 7-PHENOXYCHROMAN CARBOXYLIC ACID DERIVATIVES
  申请人：Cook Adam

  公开号：US20120101103A1

  公开（公告）日：2012-04-26

  Compounds of Formula I: (I) in which A, A 1 , R 1 , R 7a , R 7b , R 8 and R 10 have the meanings given in the specification, are DP2 receptor inhibitors useful in the treatment of useful in the treatment and prevention of immunologic diseases, allergic diseases such as asthma, allergic rhinitis and atopic dermatitis, and other inflammatory diseases mediated by prostaglandin D 2 (PGD 2 ). The compounds of Formula I may also be useful in treating diseases or medical conditions involving the Th2 T cell via production of IL-4, IL-5 and/or IL-13.

  化合物公式I：（I），其中A，A1，R1，R7a，R7b，R8和R10的含义如规范中所述，是DP2受体抑制剂，可用于治疗免疫性疾病、过敏性疾病（如哮喘、过敏性鼻炎和特应性皮炎）以及通过前列腺素D2（PGD2）介导的其他炎症性疾病的治疗和预防。公式I的化合物还可用于治疗涉及Th2 T细胞通过产生IL-4、IL-5和/或IL-13的疾病或医疗条件。
• BENZO-OR PYRIDO-IMIDAZOLE DERIVATIVE
  申请人：Fujita Takashi

  公开号：US20130165446A1

  公开（公告）日：2013-06-27

  The present invention addresses the problem of finding a compound having both PPAR activation activity and angiotensin receptor antagonistic activity. The present invention is a benzo- or pyrido-imidazole derivative represented by general formula (I), a pharmaceutically acceptable salt thereof, or a ester or amide thereof (where A is biphenyl methyl-imidazolyl, biphenyl methyl-benzimidazolyl, or the like, B is divalent benzimidazolyl or the like, C is carboxyl or the like, E is divalent phenyl, naphthyl, or the like, G is a dangling bond, oxygen, or the like, Q is oxygen or sulfur, n is an integer from 1 to 6, p is an integer from 1 to 6, V is a dangling bond, oxygen, or the like, and R is hydrogen, alkyl, or the like).

  本发明解决了寻找既具有PPAR激活活性又具有血管紧张素受体拮抗活性的化合物的问题。本发明是一种由通式（I）表示的苯并或吡啶-咪唑衍生物，其药学上可接受的盐，或其酯或酰胺（其中A是联苯甲基咪唑基，联苯甲基苯并咪唑基或类似物，B是二价苯并咪唑基或类似物，C是羧基或类似物，E是二价苯基，萘基或类似物，G是悬键，氧或类似物，Q是氧或硫，n是从1到6的整数，p是从1到6的整数，V是悬键，氧或类似物，R是氢，烷基或类似物）。