2-吡咯烷-1-异烟酸盐酸盐 | 98088-04-1

• 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-吡咯烷-1-异烟酸盐酸盐
• 中文别名: 2-吡咯烷基-吡啶-4-羧酸；2-吡咯烷基-异烟酸
• 英文名称: 2-pyrrolidinoisonicotinic acid
• 英文别名: 2-(pyrrolidin-1-yl)isonicotinic acid；2-pyrrolidin-1-yl-isonicotinic acid；2-pyrrolidin-1-ylpyridine-4-carboxylic acid
• CAS: 98088-04-1
• 化学式: C₁₀H₁₂N₂O₂
• mdl: MFCD04115212
• 分子量: 192.217
• InChiKey: PQLHQGBNMJTAEH-UHFFFAOYSA-N

物化性质

• 熔点：
  211 °C

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  53.4
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 海关编码：
  2933990090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2-(Pyrrolidin-1-yl)pyridine-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: 2-(Pyrrolidin-1-yl)pyridine-4-carboxylic acid
CAS number: 98088-04-1

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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: C10H12N2O2
Molecular weight: 192.2

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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：

  氨基胍半硫酸盐 、 2-吡咯烷-1-异烟酸盐酸盐 反应 9.0h， 生成 5-(2-Pyrrolidin-1-yl-pyridin-4-yl)-2H-[1,2,4]triazol-3-ylamine
  参考文献：
  名称：

  联芳吡啶基竞争性组胺H2受体拮抗剂的拟对称性和生物等效性。

  摘要：

  以前已经描述了药物设计过程，该过程导致了3-氨基-5- [2-（乙基氨基）-4-吡啶基] -1,2,4-三唑（4）的合成，竞争性组胺H2受体拮抗剂在结构上与西咪替丁无关，但比西咪替丁更有效。QSAR研究了与4个紧密相关的类似物的一个子集，结果表明，随着亲脂性的降低，胃酸的抗分泌活性增加。一项关于4的SAR研究集中在（1）与不明和双齿氢键兼容的吡啶取代，（2）4的假对称性探索和（3）三唑和咪唑的生物等位线研究。SAR研究得出了拮抗剂活性所需的最小结构特征的定义。吡啶基氨基对于活性不是必需的，因为用甲基取代会导致活性降低而不是丧失。三唑氨基也不是必须的，因为用甲基取代三唑氨基会产生非常相似的活性。三唑环氮N-1可以像在咪唑20中那样被CH取代。20中的甲基咪唑在与22中的甲基吡啶连接时会产生竞争性拮抗剂，其Schild图斜率统一。总之，化合物22显示出拮抗活性所需的最低限度特征，即4-取代的吡

  DOI：

  10.1021/jm00149a015
• 作为产物：
  描述：

  四氢吡咯 、 2-氯异烟酸 在 水 、 氯仿 作用下， 反应 16.0h， 以95 mg of the title compound were obtained (yield: 31%)的产率得到2-吡咯烷-1-异烟酸盐酸盐
  参考文献：
  名称：

  Bicyclic Derivatives as P38 Inhibitors

  摘要：

  公式（I）的新双环衍生物; 其中各种取代基的含义如说明书所述。这些化合物可用作p38激酶抑制剂。

  公开号：

  US20100222363A1

文献信息

• [EN] PIPERIDINE AND AZEPINE DERIVATIVES AS PROKINETICIN RECEPTOR MODULATORS<br/>[FR] DÉRIVÉS PIPÉRIDINE ET AZÉPINE SERVANT DE MODULATEURS DU RÉCEPTEUR DE LA PROKINÉTICINE
  申请人：TAKEDA CAMBRIDGE LTD

  公开号：WO2015019103A1

  公开（公告）日：2015-02-12

  The present invention provides compounds of formula (I) and pharmaceutically acceptable salts thereof (Formula (I)) in which m, X, R1, R2, R3 and R5 are as defined in the specification, processes for their preparation, pharmaceutical compositions containing them and their use in therapy.

  本发明提供了式(I)的化合物及其药用盐（式(I)），其中m、X、R1、R2、R3和R5如规范中所定义，其制备方法，含有它们的药物组合物以及它们在治疗中的用途。
• Substituted phenylimidazopyrazoles and their use
  申请人：BAYER INTELLECTUAL PROPERTY GmbH

  公开号：US20130190290A1

  公开（公告）日：2013-07-25

  The present application relates to novel 1-phenyl-1H-imidazo[1,2-b]pyrazole derivatives, to processes for their preparation, to their use for the treatment and/or prevention of diseases and to their use for preparing medicaments for the treatment and/or prevention of diseases, in particular angiogenic disorders and hyperproliferative disorders, where neovascularization plays a role, such as, for example, neoplastic disorders and tumour disorders. Such treatments can be carried out as monotherapy or else in combination with other medicaments or further therapeutic measures.

  本申请涉及新颖的1-苯基-1H-咪唑[1,2-b]吡唑衍生物，其制备方法，其用于治疗和/或预防疾病以及用于制备用于治疗和/或预防疾病的药物，特别是血管生成障碍和过度增殖障碍，其中血管新生起到作用，例如肿瘤性疾病和肿瘤性疾病。这种治疗可以作为单独治疗，也可以与其他药物或其他治疗措施结合使用。
• Novel Fluorene Derivatives, Composition Containing Said Derivatives and the Use Thereof
  申请人：MAILLIET Patrick

  公开号：US20080153837A1

  公开（公告）日：2008-06-26

  This invention relates to derivatives of 4-(benzimidazol-2-yl)fluorene and 4-(azabenzimidazol-2-yl)fluorene, to pharmaceutical compositions comprising such derivatives, and to methods of treatment of disorders related to Hsp90 protein activity, comprising administering such derivatives.

  这项发明涉及4-(苯并咪唑-2-基)芴和4-(氮杂苯并咪唑-2-基)芴的衍生物，涉及包含这些衍生物的药物组合物，以及涉及治疗与Hsp90蛋白活性相关的疾病的方法，包括给予这些衍生物。
• 1,2,3,4-tetrahydroisoquinolines derivatives
  申请人：——

  公开号：US20040242564A1

  公开（公告）日：2004-12-02

  The invention relates to novel 1,2,3,4-tetrahydroisoquinoline derivatives and related compounds and their use as active ingredients in the preparation of pharmaceutical compositions. The invention also concerns related aspects including processes for the preparation of the compounds, pharmaceutical compositions containing one or more of those compounds and especially their use as neurohormonal antagonists.

  本发明涉及新型1,2,3,4-四氢异喹啉衍生物及相关化合物，以及它们作为制备药物组成部分的活性成分的用途。本发明还涉及相关方面，包括制备化合物的过程，含有其中一种或多种化合物的药物组成物，特别是它们作为神经荷尔蒙拮抗剂的用途。
• 1 2 3 4 Tetrahydroisoquinolines derivatives as urotensin II receptor antagonists
  申请人：——

  公开号：US20040110744A1

  公开（公告）日：2004-06-10

  The invention relates to novel 1,2,3,4-tetrahydroisoquinoline derivatives of formula (I) and related compounds and their use as active ingredients in the preparation of pharmaceutical compositions. The invention also concerns related aspects including processes for the preparation of the compounds, pharmaceutical compositions containing one or more of those compounds and especially their use as neurohormonal antagonists especially urotensin II antagonists.

  本发明涉及一种新型1,2,3,4-四氢异喹啉衍生物的公式(I)及其相关化合物，以及它们作为制备药物组成部分的活性成分的用途。本发明还涉及相关方面，包括制备化合物的过程，含有其中一种或多种化合物的药物组合物，尤其是它们作为神经激素拮抗剂，特别是尿激肽II拮抗剂的用途。