摩熵化学
数据库官网
小程序
打开微信扫一扫
首页 分子通 化学资讯 化学百科 反应查询 关于我们
请输入关键词

2-苯基-吡啶-4-甲酸 | 55240-51-2

中文名称
2-苯基-吡啶-4-甲酸
中文别名
2-苯基异烟酸
英文名称
2-phenylisonicotinic acid
英文别名
2-phenylpyridine-4-carboxylic acid
2-苯基-吡啶-4-甲酸化学式
CAS
55240-51-2
化学式
C12H9NO2
mdl
MFCD03086008
分子量
199.209
InChiKey
OMMKWOVBOKXXQU-UHFFFAOYSA-N
BEILSTEIN
——
EINECS
——
  • 物化性质
  • 计算性质
  • ADMET
  • 安全信息
  • SDS
  • 制备方法与用途
  • 上下游信息
  • 反应信息
  • 文献信息
  • 表征谱图
  • 同类化合物
  • 相关功能分类
  • 相关结构分类

物化性质

  • 熔点:
    270-271 °C
  • 沸点:
    478.8±33.0 °C(Predicted)
  • 密度:
    1.241±0.06 g/cm3(Predicted)

计算性质

  • 辛醇/水分配系数(LogP):
    2.4
  • 重原子数:
    15
  • 可旋转键数:
    2
  • 环数:
    2.0
  • sp3杂化的碳原子比例:
    0.0
  • 拓扑面积:
    50.2
  • 氢给体数:
    1
  • 氢受体数:
    3

安全信息

  • 危险品标志:
    Xi
  • 海关编码:
    2933399090
  • 危险性防范说明:
    P280,P305+P351+P338
  • 危险性描述:
    H302
  • 储存条件:
    室温且干燥环境中保存。

SDS

SDS:6e83bcbb466889f0e66eae8242eeb9a2
查看
Material Safety Data Sheet

Section 1. Identification of the substance
Product Name: 2-Phenylisonicotinic acid
Synonyms: 2-Phenylpyridine-4-carboxylic acid

Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

Section 3. Composition/information on ingredients.
Ingredient name: 2-Phenylisonicotinic acid
CAS number: 55240-51-2

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.

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.

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.

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:

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.

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: C12H9NO2
Molecular weight: 199.2

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.

Section 11. Toxicological information
No data.

Section 12. Ecological information
No data.

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.

Section 14. Transportation information
Non-harzardous for air and ground transportation.

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.


SECTION 16 - ADDITIONAL INFORMATION
N/A

上下游信息

反应信息

  • 作为反应物:
    描述:
    2-苯基-吡啶-4-甲酸氧气potassium acetate 、 palladium diacetate 、 C19H24N2O 、 对苯醌 作用下, 以 N,N-二甲基甲酰胺 为溶剂, 110.0 ℃ 、101.33 kPa 条件下, 反应 24.0h, 以66%的产率得到5-hydroxy-2-phenylpyridine-4-carboxylic acid
    参考文献:
    名称:
    互变异构配体能够与分子氧进行定向 C-H 羟基化
    摘要:
    当使用氧气作为氧化剂时,使用过渡金属催化剂对芳基碳氢键进行羟基化已被证明具有挑战性。在这里,我们报告了一种钯配合物,它带有双齿吡啶/吡啶酮配体,可在与羧酸相邻的环位置有效地催化该反应。红外、X 射线和计算分析支持从单阴离子 (L,X) 到中性 (L,L) 配位的配体互变异构在好氧碳氢羟基化反应的催化循环中的可能作用。由杂环决定的传统位点选择性被这种催化剂推翻,从而允许在以前无法接近的位点对药物感兴趣的化合物进行后期修饰。
    DOI:
    10.1126/science.abg2362
  • 作为产物:
    描述:
    2-苯基吡啶-4-羧酸甲酯 在 lithium hydroxide 作用下, 以 四氢呋喃甲醇 为溶剂, 反应 2.0h, 生成 2-苯基-吡啶-4-甲酸
    参考文献:
    名称:
    Start Selective and Rigidify: The Discovery Path toward a Next Generation of EGFR Tyrosine Kinase Inhibitors
    摘要:
    The epidermal growth factor receptor (EGFR), when carrying an activating mutation like del19 or L858R, acts as an oncogenic driver in a subset of lung tumors. While tumor responses to tyrosine kinase inhibitors (TKIs) are accompanied by marked tumor shrinkage, the response is usually not durable. Most patients relapse within two years of therapy often due to acquisition of an additional mutation in EGFR kinase domain that confers resistance to TKIs. Crucially, oncogenic EGFR harboring both resistance mutations, T790M and C797S, can no longer be inhibited by currently approved EGFR TKIs. Here, we describe the discovery of BI-4020, which is a noncovalent, wild-type EGFR sparing, macro-cyclic TKI. BI-4020 potently inhibits the above-described EGFR variants and induces tumor regressions in a cross-resistant EGFR(del19 T790M C797S) xenograft model. Key was the identification of a highly selective but moderately potent benzimidazole followed by complete rigidification of the molecule through macrocyclization.
    DOI:
    10.1021/acs.jmedchem.9b01169
点击查看最新优质反应信息

文献信息

  • Extended Structure–Activity Relationship and Pharmacokinetic Investigation of (4-Quinolinoyl)glycyl-2-cyanopyrrolidine Inhibitors of Fibroblast Activation Protein (FAP)
    作者:Koen Jansen、Leen Heirbaut、Robert Verkerk、Jonathan D. Cheng、Jurgen Joossens、Paul Cos、Louis Maes、Anne-Marie Lambeir、Ingrid De Meester、Koen Augustyns、Pieter Van der Veken
    DOI:10.1021/jm500031w
    日期:2014.4.10
    (2S)-cyanoPro scaffold as a possible entry to highly potent and selective FAP inhibitors. In the present study, we explore in detail the structure–activity relationship around this core scaffold. We report extensively optimized compounds that display low nanomolar inhibitory potency and high selectivity against the related dipeptidyl peptidases (DPPs) DPPIV, DPP9, DPPII, and prolyl oligopeptidase (PREP)
    成纤维细胞活化蛋白(FAP)是一种与二肽基肽酶IV(DPPIV)相关的丝氨酸蛋白酶。它已令人信服地与涉及细胞外基质重塑的多种疾病状态联系在一起。FAP抑制已被研究作为这些疾病中的几种的治疗选择,迄今为止,大多数注意力都集中在肿瘤学应用上。我们之前发现了N -4-喹啉基-Gly-(2 S)-cyanoPro支架可能是高效和选择性FAP抑制剂的一种可能。在本研究中,我们将详细探讨围绕该核心支架的结构与活性之间的关系。我们报告了广泛优化的化合物,这些化合物对相关的二肽基肽酶(DPPs)DPPIV,DPP9,DPPII和脯氨酰寡肽酶(PREP)表现出低纳摩尔抑制力和高选择性。发现所选化合物的log  D值,血浆稳定性和微粒体稳定性非常令人满意。选定抑制剂在小鼠体内的药代动力学评估表明,其口服生物利用度高,血浆半衰期高,并且具有体内选择性和完全抑制FAP的潜力。
  • [EN] ARYL SULFONOHYDRAZIDES<br/>[FR] ARYL-SULFONOHYDRAZIDES
    申请人:UNIV MONASH
    公开号:WO2016198507A1
    公开(公告)日:2016-12-15
    Compound of formula (I) wherein A is selected from (i), where RF1 is H or F; (ii); (iii) a N-containing C6 heteroaryl group; and B is (B), where X1 is either CRF2 or N, where RF2 is H or F; X2 is either CR3 or N, where R3 is selected from H, Me, CI, F OMe; X3 is either CH or N; X4 is either CRF3 or N, where RF3 is H or F; where only one or two of X1, X2, X3 and X4 may be N; and R4 is selected from I, optionally substituted phenyl, optionally substituted C5-6 heteroaryl; optionally substituted C1-6 aIkyI and optionally substituted C1-6 alkoxy, which are useful in the treatment of a condition ameliorated by the inhibition of MOZ.
    化合物的结构式(I),其中A从(i)中选择,其中RF1为H或F;(ii);(iii)含氮的C6杂环芳基团;B为(B),其中X1为CRF2或N,其中RF2为H或F;X2为CR3或N,其中R3从H,Me,CI,F OMe中选择;X3为CH或N;X4为CRF3或N,其中RF3为H或F;其中X1、X2、X3和X4中仅有一个或两个可能为N;R4从I,可选择取代的苯基,可选择取代的C5-6杂环芳基;可选择取代的C1-6烷基和可选择取代的C1-6烷氧基中选择,这些化合物在通过抑制MOZ改善的疾病治疗中有用。
  • [EN] NOVEL FAP INHIBITORS<br/>[FR] NOUVEAUX INHIBITEURS DE FAP
    申请人:UNIV ANTWERPEN
    公开号:WO2013107820A1
    公开(公告)日:2013-07-25
    The present invention relates to novel inhibitors having high selectivity and specificity for FAP (fibroblast activation protein). Said inhibitors are useful as a human and/or veterinary medicine, in particular for the treatment and/or prevention of FAP-related disorders such as but not limited to proliferative disorders.
    本发明涉及对FAP(成纤维细胞活化蛋白)具有高选择性和特异性的新型抑制剂。所述抑制剂可用作人类和/或兽药,特别是用于治疗和/或预防FAP相关疾病,如但不限于增殖性疾病。
  • Cyclic derivatives as modulators of chemokine receptor activity
    申请人:Carter H. Percy
    公开号:US20050054627A1
    公开(公告)日:2005-03-10
    The present application describes modulators of MCP-1 of formula (I): or pharmaceutically acceptable salt forms thereof, useful for the treatment of rheumatoid arthritis, multiple sclerosis, atherosclerosis and asthma.
    当前申请描述了MCP-1的调节剂,其化学公式为(I):或其药用可接受的盐形式,用于治疗类风湿性关节炎、多发性硬化症、动脉粥样硬化和哮喘。
  • [EN] 2-PYRIDINYL[7-(SUBSTITUTED-PYRIDIN-4-YL) PYRAZOLO[1,5-A]PYRIMIDIN-3-YL]METHANONES<br/>[FR] 2-PYRIDINYL[7-(PYRIDIN-4-YLE SUBSTITUE)PYRAZOLO[1,5-A]PYRIMIDIN-3-YL]METHANONES
    申请人:DOV PHARMACEUTICAL INC
    公开号:WO2005084439A1
    公开(公告)日:2005-09-15
    The present invention provides novel 2-pyridinyl[7(pyridin-4-yl)pyrazolo[1,5­-a]pyrimidin-3-yl]methanones with at least one substituent on the 4-pyridinyl ring having the chemical structure of formula (I): The invention further provides compositions and methods employing the novel 2-pyridinyl[7-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methanones of formula: (I) in to modulate GABA and GABA receptor physiology to elicit therapeutic responses in mammalian subjects to alleviate neurological or psychiatric disorders, including stroke, head trauma, epilepsy, pain, migraine, mood disorders, anxiety, post traumatic stress disorder, obsessive compulsive disorders, mania, bipolar disorders, schizophrenia, seizures, convulsions, tinnitus, neurodegenerative disorders including Alzheimer's disease, amyotrophic lateral sclerosis and Parkinson's disease, Huntington's chorea, depression, bipolar disorders, mania, trigeminal and other neuralgia, neuropathic pain, hypertension, cerebral ischemia, cardiac arrhythmia, myotonia, substance abuse, myoclonus, essential tremor, dyskinesia and other movement disorders, neonatal cerebral hemorrhage, and spasticity, as well as other psychiatric and neurological disorders mediated by GABA and/or GABA receptors.
    本发明提供了具有化学结构式(I)的新型2-吡啶基[7-(吡啶-4-基)吡唑并[1,5-a]嘧啶-3-基]甲酮,其中4-吡啶基环上至少有一个取代基。该发明还提供了应用化学式(I)的新型2-吡啶基[7-(吡啶-4-基)吡唑并[1,5-a]嘧啶-3-基]甲酮的组合物和方法,用于调节GABA和GABA受体生理,以引发哺乳动物主体中的治疗反应,以缓解神经系统或精神障碍,包括中风、头部创伤、癫痫、疼痛、偏头痛、情绪障碍、焦虑、创伤后应激障碍、强迫性障碍、躁狂、双相障碍、精神分裂症、癫痫发作、抽搐、耳鸣、包括阿尔茨海默病、肌萎缩侧索硬化和帕金森病在内的神经退行性疾病、亨廷顿舞蹈症、抑郁症、双相障碍、躁狂、三叉神经痛和其他神经痛、神经痛、高血压、脑缺血、心律失常、肌张力过高、物质滥用、肌阵挛、本体震颤、运动障碍和其他由GABA和/或GABA受体介导的新生儿脑出血、痉挛性瘫痪以及痉挛性瘫痪,以及其他精神和神经障碍的方法。
查看更多

同类化合物

(S)-氨氯地平-d4 (R,S)-可替宁N-氧化物-甲基-d3 (R)-N'-亚硝基尼古丁 (5E)-5-[(2,5-二甲基-1-吡啶-3-基-吡咯-3-基)亚甲基]-2-亚磺酰基-1,3-噻唑烷-4-酮 (5-溴-3-吡啶基)[4-(1-吡咯烷基)-1-哌啶基]甲酮 (5-氨基-6-氰基-7-甲基[1,2]噻唑并[4,5-b]吡啶-3-甲酰胺) (2S)-2-[[[9-丙-2-基-6-[(4-吡啶-2-基苯基)甲基氨基]嘌呤-2-基]氨基]丁-1-醇 (2R,2''R)-(+)-[N,N''-双(2-吡啶基甲基)]-2,2''-联吡咯烷四盐酸盐 黄色素-37 麦斯明-D4 麦司明 麝香吡啶 鲁非罗尼 鲁卡他胺 高氯酸N-甲基甲基吡啶正离子 高氯酸,吡啶 高奎宁酸 马来酸溴苯那敏 马来酸左氨氯地平 顺式-双(异硫氰基)(2,2'-联吡啶基-4,4'-二羧基)(4,4'-二-壬基-2'-联吡啶基)钌(II) 顺式-二氯二(4-氯吡啶)铂 顺式-二(2,2'-联吡啶)二氯铬氯化物 顺式-1-(4-甲氧基苄基)-3-羟基-5-(3-吡啶)-2-吡咯烷酮 顺-双(2,2-二吡啶)二氯化钌(II) 水合物 顺-双(2,2'-二吡啶基)二氯化钌(II)二水合物 顺-二氯二(吡啶)铂(II) 顺-二(2,2'-联吡啶)二氯化钌(II)二水合物 非那吡啶 非洛地平杂质C 非洛地平 非戈替尼 非尼拉朵 非尼拉敏 阿雷地平 阿瑞洛莫 阿培利司N-6 阿伐曲波帕杂质40 间硝苯地平 间-硝苯地平 锇二(2,2'-联吡啶)氯化物 链黑霉素 链黑菌素 银杏酮盐酸盐 铬二烟酸盐 铝三烟酸盐 铜-缩氨基硫脲络合物 铜(2+)乙酸酯吡啶(1:2:1) 铁5-甲氧基-6-甲基-1-氧代-2-吡啶酮 钾4-氨基-3,6-二氯-2-吡啶羧酸酯 钯,二氯双(3-氯吡啶-κN)-,(SP-4-1)-