1-三苯甲基-1H-咪唑-4-羧酸 | 191103-80-7

• 物质功能分类: 化学试剂 - 有机试剂 - 多环化合物
• 分子结构分类: 有机化合物 - 苯类化合物 - 三苯基化合物
• 中文名称: 1-三苯甲基-1H-咪唑-4-羧酸
• 中文别名: 1-三苯甲游基-1H-咪唑-4-羧酸
• 英文名称: 1-trityl-1H-imidazole-4-carboxylic acid
• 英文别名: 1-(triphenylmethyl)-1H-imidazole-4-carboxylic acid；1H-1-triphenylmethylimidazole-4-carboxylic acid；1-tritylimidazole-4-carboxylic acid
• CAS: 191103-80-7
• 化学式: C₂₃H₁₈N₂O₂
• 分子量: 354.408
• InChiKey: UQQHMXJCLHSYRV-UHFFFAOYSA-N

物化性质

• 沸点：
  546.3±45.0 °C(Predicted)
• 密度：
  1.16±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.6
• 重原子数：
  27
• 可旋转键数：
  5
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.04
• 拓扑面积：
  55.1
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 海关编码：
  2933290090
• 危险性防范说明：
  P261,P280,P301+P312,P302+P352,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  存放在2-8℃的环境中，应保持干燥并密封。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 1-Trityl-1H-imidazole-4-carboxylic acid
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: 1-Trityl-1H-imidazole-4-carboxylic acid
CAS number: 191103-80-7

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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.
Store in closed vessels.
Storage:

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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
No data
Melting point:
Flash point: No data
Density: No data
Molecular formula: C23H18N2O2
Molecular weight: 354.4

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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

制备方法与用途

应用：1-三苯甲基-1H-咪唑-4-羧酸是一种有机合成中间体和医药中间体，广泛应用于实验室研发和化工生产过程中。

反应信息

• 作为反应物：
  描述：

  1-三苯甲基-1H-咪唑-4-羧酸 在 N-甲基吗啉 、 1-羟基苯并三唑 、 戴斯-马丁氧化剂 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 26.0h， 生成 (2S)-1-{[1-(triphenylmethyl)imidazol-4-yl]carbonyl}-3-(1,2,3,4-tetrahydroisoquinolyl)-N-[(1S)-2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1-(methylethyl)-2-oxoethyl]carboxamide
  参考文献：
  名称：

  Development of Orally Active Nonpeptidic Inhibitors of Human Neutrophil Elastase

  摘要：

  5-Amino-2-phenylpyrimidin-6-ones, some of their desamino derivatives, and miscellaneous derivatives were synthesized and biologically evaluated on both in vitro activity and oral activity in an acute hemorrhagic assay. These compounds contained an alpha -keto-1,3,4-oxadiazole moiety to bind covalently to the Ser-195 hydroxy group of human neutrophil elastase (HNE). Among those tested, compounds 11a-c,e,i-1(F), 11d,e,k(H), ald,e,k(F), and ald,e(H) showed a good oral profile. RS-Mixture 3(H) was selected for clinical evaluation based on its oral potency, duration of action, enzyme selectivity, safety profile, and ease of synthesis. Structure-activity relationships (SARs) are discussed.

  DOI：

  10.1021/jm000410y
• 作为产物：
  描述：

  1-三苯甲基咪唑-4-甲醛 在 sodium hydroxide 、 silver(l) oxide 作用下， 以 水 为溶剂， 反应 15.0h， 以10%的产率得到1-三苯甲基-1H-咪唑-4-羧酸
  参考文献：
  名称：

  法呢基转移酶的强力，细胞活性，非硫醇四肽抑制剂。

  摘要：

  以前报道的所有基于CAAX的法呢基转移酶抑制剂均含有硫醇官能团。我们报告说，通过1-，2-或3-碳烷基或烷酰基间隔基将4-咪唑基连接到Val-Tic-Met或tLeu-Tic-Gln提供了有效的FT抑制剂。（R *）-N-[[[1,2,3,4-四氢-2- [N- [2-（1H-咪唑-4-基）乙基] -L-戊基] -3-异喹啉基]羰基] FT IC50 = 0.79 nM的-L-甲硫氨酸（[咪唑-4-乙基-乙基] -Val-Tic-Met）在没有前药形成的情况下显示出强力的细胞活性（SAG EC50 = 3.8μM）。

  DOI：

  10.1021/jm9507284
• 作为试剂：
  描述：

  1H-咪唑-4-甲酸 、 三苯基氯甲烷 、 N,N-二甲基甲酰胺 、 吡啶 在 1-三苯甲基-1H-咪唑-4-羧酸 、 乙酸乙酯 、 水 、 Brine 、 Sodium sulfate-III 作用下， 以 乙酸乙酯 、 水 为溶剂， 反应 16.0h， 以to afford the title compound (1.5 g, 95%) as a white solid的产率得到1-三苯甲基-1H-咪唑-4-羧酸
  参考文献：
  名称：

  CHEMICAL COMPOUNDS

  摘要：

  本发明涉及一种非核苷类逆转录酶抑制剂，以及制备和使用该类化合物的方法。具体而言，本发明包括使用这些化合物治疗人类免疫缺陷病毒感染的方法。

  公开号：

  US20100216746A1

文献信息

• IMIDAZOLE CARBOXAMIDES
  申请人：Khilevich Albert

  公开号：US20100016373A1

  公开（公告）日：2010-01-21

  The present invention provides certain imidazole carboxamide derivatives, pharmaceutical compositions thereof, methods of using the same and processes for preparing the same.

  本发明提供了某些咪唑羧酰胺衍生物，其药物组合物，使用方法以及制备方法。
• [EN] OXADIAZOLE INHIBITORS OF LEUKOTRIENE PRODUCTION<br/>[FR] COMPOSÉS OXADIAZOLE, INHIBITEURS DE LA PRODUCTION DE LEUCOTRIÈNES
  申请人：BOEHRINGER INGELHEIM INT

  公开号：WO2012027322A1

  公开（公告）日：2012-03-01

  The present invention relates to compound of formula (I) and pharmaceutically acceptable salt thereof, wherein R1-R5 are as defined herein. The invention also relates to pharmaceutical compositions comprising these compounds, methods of using these compounds in the treatment of various diseases and disorders, processes for preparing these compounds and intermediates useful in these processes.

  本发明涉及式(I)的化合物及其药用可接受盐，其中R1-R5如本文所定义。该发明还涉及包括这些化合物的药物组合物，使用这些化合物治疗各种疾病和疾病的方法，制备这些化合物的过程以及在这些过程中有用的中间体。
• [EN] SMALL MOLECULE INHIBITORS OF NF-kB INDUCING KINASE<br/>[FR] INHIBITEURS À PETITE MOLÉCULE DE KINASE INDUISANT NF-KB
  申请人：JANSSEN PHARMACEUTICA NV

  公开号：WO2020239999A1

  公开（公告）日：2020-12-03

  The present invention relates to compounds that inhibit NIK and pharmaceutical compositions comprising such compounds and methods of using the same. These compounds and pharmaceutical compositions are envisaged to be useful for preventing or treating diseases such as cancer (such as B-cell malignancies including leukemias, lymphomas and myeloma), inflammatory disorders, autoimmune disorders, immunodermatologic disorders such as palmoplantar pustulosis and hidradenitis suppurativa, and metabolic disorders such as obesity and diabetes.

  本发明涉及抑制NIK的化合物，以及包含这些化合物的药物组合物和使用方法。这些化合物和药物组合物预期能用于预防或治疗癌症（如包括白血病、淋巴瘤和多发性骨髓瘤的B细胞恶性肿瘤）、炎症性疾病、自身免疫疾病、免疫皮肤病学疾病（如掌跖脓疱病和化脓性汗腺炎）以及代谢紊乱疾病（如肥胖和糖尿病）。
• Novel farnesyl protein transferase inhibitors as antitumor agents
  申请人：Schering Corporation

  公开号：US20040122018A1

  公开（公告）日：2004-06-24

  Disclosed are novel tricyclic compounds represented by the formula (1.0): 1 and a pharmaceutically acceptable salt or solvate thereof. The compounds are useful for inhibiting farnesyl protein transferase. Also disclosed are pharmaceutical compositions comprising compounds of formula 1.0. Also disclosed are methods of treating cancer using the compounds of formula 1.0.

  揭示了由式（1.0）表示的新型三环化合物： 1 及其药学上可接受的盐或溶剂。这些化合物对于抑制法尼西基蛋白转移酶是有用的。还揭示了包括式1.0化合物的药物组合物。还揭示了使用式1.0化合物治疗癌症的方法。
• 一种用于制备美托咪定的中间体及其制备方 法和应用
  申请人：山东百诺医药股份有限公司

  公开号：CN108314654B

  公开（公告）日：2020-07-03

  本发明提供了一种用于制备美托咪定的中间体，为式(I)所示的化合物，还提供了该中间体的制备方法，以及该中间体在用于制备美托咪定中的应用。使用式(I)化合物制备美托咪定，起始原料便宜易得，合成路线简短，反应周期短，不污染环境，操作简便避免苛刻的反应条件，操作及后处理简便，收率及产品纯度较高，各步中间体均为固体且易于纯化，生产成本较低，适合工业化大生产，符合绿色化学原则。