5-氨基嘧啶-2-2羧酸 | 56621-98-8

• 物质功能分类: 生物化工 - 氨基酸及其衍生物 - 其他氨基酸衍生物
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 中文名称: 5-氨基嘧啶-2-2羧酸
• 中文别名: 5-氨基-2-嘧啶甲酸
• 英文名称: 2-aminopyrimidine-5-carboxylic acid
• 英文别名: 5-aminopyrimidine-2-carboxylic acid；5-amino-pyrimidine-2-carboxylic acid；5-Aminopyrimidin-2-carbonsaeure
• CAS: 56621-98-8
• 化学式: C₅H₅N₃O₂
• mdl: MFCD06658331
• 分子量: 139.114
• InChiKey: GFQGXKOUBNWXJA-UHFFFAOYSA-N

物化性质

• 熔点：
  270-274 °C (decomp)
• 沸点：
  484.8±37.0 °C(Predicted)
• 密度：
  1.533±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.6
• 重原子数：
  10
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  89.1
• 氢给体数：
  2
• 氢受体数：
  5

安全信息

• 海关编码：
  2933599090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 5-Aminopyrimidine-2-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: 5-Aminopyrimidine-2-carboxylic acid
CAS number: 56621-98-8

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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: C5H5N3O2
Molecular weight: 139.1

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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：

  5-氨基嘧啶-2-2羧酸 在 4-二甲氨基吡啶 、 氯化亚砜 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 40.0h， 生成 methyl 5-((tert-butoxycarbonyl)amino)pyrimidine-2-carboxylate
  参考文献：
  名称：

  [EN] PERFLUORINATED CYCLOPROPYL FUSED 1,3-OXAZIN-2-AMINE COMPOUNDS AS BETA-SECRETASE INHIBITORS AND METHODS OF USE
  [FR] COMPOSÉS À BASE DE 1,3-OXAZIN-2-AMINE FUSIONNÉE AVEC DU CYCLOPROPYLE PERFLUORÉ UTILISABLES EN TANT QU'INHIBITEURS DE LA BÊTA-SÉCRÉTASE ET LEURS PROCÉDÉS D'UTILISATION

  摘要：

  本发明提供了一类新的化合物，用于调节β-分泌酶（BACE）活性。这些化合物具有一般的化学式I：{在此插入结构} I，其中变量A4、A5、A6、A8，以及化学式I中的每个Ra、Rb、R1、R2、R3和R7，在本文中分别定义。该发明还提供了包含这些化合物的药物组合物，以及用于治疗与A-beta斑块形成和沉积相关的疾病和/或症状的化合物和组合物的用途，这些疾病和症状是由BACE的生物活性引起的。这种由BACE介导的疾病包括阿尔茨海默病、认知缺陷、认知障碍、精神分裂症和其他中枢神经系统疾病。该发明还提供了化学式II和III的化合物，以及其亚式化合物、中间体和制备本发明化合物的方法。

  公开号：

  WO2014138484A1
• 作为产物：
  描述：

  N'-(2-cyano-pyrimidin-5-yl)-N,N-dimethyl-formamidine 在 sodium hydroxide 作用下， 反应 6.5h， 生成 5-氨基嘧啶-2-2羧酸
  参考文献：
  名称：

  Retinoidal Pyrimidinecarboxylic Acids. Unexpected Diaza-Substituent Effects in Retinobenzoic Acids.

  摘要：

  几种吡啶和嘧啶羧酸被合成为视黄酸核受体、视黄酸受体（RARs）和视黄酸X受体（RXRs）的配体候选物。虽然吡啶衍生物，6-[(5, 6, 7, 8-四氢-5, 5, 8, 8-四甲基-2-萘基)氨基甲酰]吡啶-3-羧酸（2b）和6-[(5, 6, 7, 8-四氢-5, 5, 8, 8-四甲基-2-萘基)羧酰胺]吡啶-3-羧酸（5b）比相应的苯甲酸型视黄酸更有效，如Am80（2a）和Am580（5a），但将Am580（5a）、Am555（6a）或Am55（7a）的苯环替换为嘧啶环会导致视黄酸活性在HL-60细胞分化试验和使用COS-1细胞的RAR转录激活试验中丧失。另一方面，具有二苯胺骨架（DA系列，8和9）的强效RXR激动剂（视黄酸协同剂）的嘧啶类似物（PA系列，10和11）在HL-60细胞分化试验中表现出强效的视黄酸协同活性并激活RXRs。在合成的化合物中，2-[N-正丙基-N-(5, 6, 7, 8-四氢-5, 5, 8, 8-四甲基-2-萘基)氨基]嘧啶-5-羧酸（PA013，10e）在HL-60试验中是最活跃的视黄酸协同剂。

  DOI：

  10.1248/cpb.48.1504

文献信息

• Perfluorinated cyclopropyl fused 1,3-oxazin-2-amine compounds as beta-secretase inhibitors and methods of use
  申请人：AMGEN INC.

  公开号：US09085576B2

  公开（公告）日：2015-07-21

  The present invention provides a new class of compounds useful for the modulation of beta-secretase enzyme (BACE) activity. The compounds have a general Formula I: wherein variables A4, A5, A6, A8, each of Ra, Rb, R1, R2, R3 and R7 of Formula I, independently, are defined herein. The invention also provides pharmaceutical compositions comprising the compounds, and uses of the compounds and compositions for treatment of disorders and/or conditions related to A-beta plaque formation and deposition, resulting from the biological activity of BACE. Such BACE mediated disorders include, for example, Alzheimer's Disease, cognitive deficits, cognitive impairments, schizophrenia and other central nervous system conditions. The invention further provides compounds of Formulas II and III, and sub-formula embodiments thereof, intermediates and methods for preparing compounds of the invention.

  本发明提供了一种新的化合物类别，用于调节β-分泌酶酶（BACE）活性。该化合物具有一般式I：其中变量A4、A5、A6、A8，以及式I中的每个Ra、Rb、R1、R2、R3和R7，在此独立地定义。该发明还提供了包含该化合物的药物组合物，并且该化合物和组合物的用途包括治疗与A-beta斑块形成和沉积相关的疾病和/或症状，这是由BACE的生物活性引起的。这种BACE介导的疾病包括阿尔茨海默病、认知缺陷、认知障碍、精神分裂症和其他中枢神经系统疾病。该发明还提供了式II和式III的化合物，以及其子式实施例，中间体和制备该发明化合物的方法。
• PERFLUORINATED CYCLOPROPYL FUSED 1,3-OXAZIN-2-AMINE COMPOUNDS AS BETA-SECRETASE INHIBITORS AND METHODS OF USE
  申请人：AMGEN INC.

  公开号：US20150252011A1

  公开（公告）日：2015-09-10

  The present invention provides a new class of compounds useful for the modulation of beta-secretase enzyme (BACE) activity. The compounds have a general Formula I: wherein variables A 4 , A 5 , A 6 , A 8 , each of R a , R b , R 1 , R 2 , R 3 and R 7 of Formula I, independently, are defined herein. The invention also provides pharmaceutical compositions comprising the compounds, and uses of the compounds and compositions for treatment of disorders and/or conditions related to A-beta plaque formation and deposition, resulting from the biological activity of BACE. Such BACE mediated disorders include, for example, Alzheimer's Disease, cognitive deficits, cognitive impairments, schizophrenia and other central nervous system conditions. The invention further provides compounds of Formulas II and III, and sub-formula embodiments thereof, intermediates and methods for preparing compounds of the invention.

  本发明提供了一类新的化合物，可用于调节β-分泌酶(BACE)的活性。这些化合物具有通式I： 其中，变量A4、A5、A6、A8，以及通式I中的每个Ra、Rb、R1、R2、R3和R7，在此独立地定义。本发明还提供了包含这些化合物的药物组合物，并将这些化合物和组合物用于治疗与A-beta斑块形成和沉积有关的疾病和/或症状，这是由BACE的生物活性导致的。这样的BACE介导的疾病包括阿尔茨海默病、认知缺陷、认知障碍、精神分裂症和其他中枢神经系统疾病。本发明还提供了通式II和III的化合物，以及它们的亚式化合物、中间体和制备本发明化合物的方法。
• [EN] INHIBITORS OF CYCLIN-DEPENDENT KINASE 7 (CDK7)<br/>[FR] INHIBITEURS DE LA KINASE CYCLINE-DÉPENDANTE 7 (CDK7)
  申请人：SYROS PHARMACEUTICALS INC

  公开号：WO2015154039A8

  公开（公告）日：2016-10-27
• TUMKYAVICHYUS, S. P.;VAJNILAVICHYUS, P. J., NAUCH. TR. VUZOV LITSSR. XIMIYA I XIM. TEXNOL., 30,(1988) S. 74-78
  作者：TUMKYAVICHYUS, S. P.、VAJNILAVICHYUS, P. J.

  DOI：——

  日期：——
• TUMKYAVICHYUS S. P.; LAPINSKAS V. V., CZHNTEZ I IZUCH. FIZIOL. AKTIV. VESHCHESTV. TEZ. DOKL. RESP. NAUCH. KONF.+
  作者：TUMKYAVICHYUS S. P.、 LAPINSKAS V. V.

  DOI：——

  日期：——