[3-(1H-吡唑-1-基)苯基]甲胺 | 687635-04-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: [3-(1H-吡唑-1-基)苯基]甲胺
• 中文别名: 3-吡唑-1-苄胺；3-(1H-吡唑-1-基)苄胺
• 英文名称: (3-(1H-pyrazol-1-yl)phenyl)methanamine
• 英文别名: (3-pyrazol-1-ylphenyl)methanamine
• CAS: 687635-04-7
• 化学式: C₁₀H₁₁N₃
• mdl: MFCD03449005
• 分子量: 173.217
• InChiKey: YWZKZHCZKIKAAC-UHFFFAOYSA-N

物化性质

• 沸点：
  320.8±25.0 °C(Predicted)
• 密度：
  1.16±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.1
• 重原子数：
  13
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  43.8
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  | 室温 |

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 3-Pyrazol-1-yl-benzylamine
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H315: Causes skin irritation
H318: Causes serious eye damage
H335: May cause respiratory irritation
P261: Avoid breathing dust/fume/gas/mist/vapours/spray
P280: Wear protective gloves/protective clothing/eye protection/face protection
P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
and easy to do – continue rinsing

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Section 3. Composition/information on ingredients.
Ingredient name: 3-Pyrazol-1-yl-benzylamine
CAS number: 687635-04-7

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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.

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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
No data
Boiling point:
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C10H11N3
Molecular weight: 173.2

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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.

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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：

  [3-(1H-吡唑-1-基)苯基]甲胺 在 碳酸氢钠 、 三氟乙酸 、 zinc(II) chloride 作用下， 以 四氢呋喃 、 二氯甲烷 、 水 为溶剂， 反应 34.5h， 生成 N-(3-(1H-pyrazol-1-yl)benzyl)-3-(trifluoromethyl)-1,2,4-oxadiazol-5-amin
  参考文献：
  名称：

  A facile synthesis of 3-trifluoromethyl-1,2,4-oxadiazoles from cyanamides

  摘要：

  A safe and facile method for the formation of 3-trifluoromethyl-5-amino-1,2,4-oxadiazoles, via a reversed addition of hydroxylamine to cyanamides, is reported. This two-pot procedure is suitable to scale-up and avoids the hazards associated with trifluoromethyl amidoxime synthesis. (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2014.06.019

文献信息

• Transforming Benzylic Amines into Diarylmethanes: Cross-Couplings of Benzylic Pyridinium Salts via C–N Bond Activation
  作者：Jennie Liao、Weiye Guan、Brian P. Boscoe、Joseph W. Tucker、John W. Tomlin、Michelle R. Garnsey、Mary P. Watson

  DOI：10.1021/acs.orglett.8b01062

  日期：2018.5.18

  nickel-catalyzed cross-coupling of benzylic pyridinium salts with arylboronic acids was developed. Coupled with chemoselective pyridinium formation, this method allows benzyl primary amines to be efficiently converted to di(hetero)arylmethanes. Excellent heteroaryl and functional group tolerance is observed, and a one-pot procedure enables benzylic amines to be converted to diarylmethanes directly.

  开发了镍催化的苄基吡啶鎓盐与芳基硼酸的交叉偶联。结合化学选择性吡啶鎓的形成，该方法可使苄基伯胺有效地转化为二（杂）芳基甲烷。观察到优异的杂芳基和官能团耐受性，一锅法可使苄基胺直接转化为二芳基甲烷。
• [EN] INHIBITORS OF HUMAN IMMUNODEFICIENCY VIRUS REPLICATION<br/>[FR] INHIBITEURS DE LA RÉPLICATION DU VIRUS DE L'IMMUNODÉFICIENCE HUMAINE
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2016172424A1

  公开（公告）日：2016-10-27

  Compounds of Formula I, including pharmaceutically acceptable salts thereof, and compositions and methods for treating human immunodeficiency virus (HIV) infection are set forth: (I)

  公式I的化合物，包括其药用可接受的盐，以及用于治疗人类免疫缺陷病毒（HIV）感染的组合物和方法被描述如下：（I）
• [EN] PI4KIIIBETA INHIBITORS<br/>[FR] INHIBITEURS DE PI4KIIIBÊTA
  申请人：GLAXOSMITHKLINE IP DEV LTD

  公开号：WO2019141694A1

  公开（公告）日：2019-07-25

  The invention relates to compounds of formula (I) which are inhibitors of kinase activity, pharmaceutical formulations containing the compounds and their uses in treating and preventing viral infections and disorders caused or exacerbated by the viral infection wherein R1, R2, R3, R4a, R4b, R4c, R5, W, X, Y and Z are defined herein.

  这项发明涉及式(I)的化合物，这些化合物是激酶活性的抑制剂，包含这些化合物的药物配方以及它们在治疗和预防病毒感染及由病毒感染引起或加重的疾病中的用途，其中R1、R2、R3、R4a、R4b、R4c、R5、W、X、Y和Z在此处定义。
• [EN] 2,4,6-TRISUBSTITUTED PYRIDO (3,2-d) PYRIMIDINES USEFUL FOR TREATING VIRAL INFECTIONS<br/>[FR] PYRIDO(3,2-D)PYRIMIDINES TRISUBSTITUÉES EN POSITION 2,4,6 UTILES POUR TRAITER DES INFECTIONS VIRALES
  申请人：GILEAD SCIENCES INC

  公开号：WO2010002998A1

  公开（公告）日：2010-01-07

  Pyrido(3,2-d)pyrimidine derivatives represented by the structural formuia (Ia): wherein, R1, R2 and R3 are defined herein, pharmaceutical acceptable addition salts, stereochemical isomeric forms, N-oxides, solvates and pro-drugs thereof, for use in the treatment of hepatitis C.

  Pyrido(3,2-d)pyrimidine衍生物由结构式(Ia)表示：其中，R1、R2和R3在此处定义，其药用可接受的盐、立体化学异构体形式、N-氧化物、溶剂合物及其前药，用于治疗丙型肝炎。
• [EN] DPP-IV INHIBITORS<br/>[FR] INHIBITEURS DE LA DPP-IV
  申请人：GRAFFINITY PHARMACEUTICALS AG

  公开号：WO2005095343A1

  公开（公告）日：2005-10-13

  The invention relates to compounds of formula (I), Z-C(R<1>R<2>)-C(R<3>NH2)-C(R<4>R<5>)-X-N(R<6>R<7>), wherein Z, R<1-7> and X have the meaning as cited in the description and the claims. Said compounds are useful as DPP-lV inhibitors. The invention also relates to the preparation of such compounds as well as the production and use thereof as medicament.

  该发明涉及式(I)的化合物，其中Z-C(R1R2)-C(R3NH2)-C(R4R5)-X-N(R6R7)，其中Z，R1-7和X的含义如描述和权利要求中所述。所述化合物可用作DPP-IV抑制剂。该发明还涉及制备此类化合物以及其作为药物的生产和使用。