6-氧代-1,6-二氢嘧啶-5-甲酸 | 65754-04-3

• 物质功能分类: 医药中间体 - 杂环化合物
• 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: 6-氧代-1,6-二氢嘧啶-5-甲酸
• 中文别名: 4-羟基嘧啶-5-甲酸；4-羟基吡啶-5-羧酸
• 英文名称: 6-oxo-1,6-dihydropyrimidine-5-carboxylic acid
• 英文别名: 6-Oxo-1,6-dihydro-pyrimidin-5-carbonsaeure；3,4-Dihydro-4-oxopyrimidine-5-carboxylic Acid；4-Hydroxypyrimidine-5-carboxylic acid；6-oxo-1H-pyrimidine-5-carboxylic acid
• CAS: 65754-04-3
• 化学式: C₅H₄N₂O₃
• mdl: MFCD12402769
• 分子量: 140.098
• InChiKey: JKDACPUPAMICIA-UHFFFAOYSA-N

物化性质

• 熔点：
  238 °C (decomp)
• 密度：
  1.63±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.4
• 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：
  78.8
• 氢给体数：
  2
• 氢受体数：
  4

安全信息

• 海关编码：
  2933599090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335

SDS

Material Safety Data Sheet

---

Section 1. Identification of the substance
Product Name: 4-Hydroxypyrimidine-5-carboxylic acid
Synonyms:

---

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

---

Section 3. Composition/information on ingredients.
Ingredient name: 4-Hydroxypyrimidine-5-carboxylic acid
CAS number: 65754-04-3

---

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: C5H4N2O3
Molecular weight: 140.1

---

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

• 上游原料

  中文名称	英文名称	CAS号	化学式	分子量
  4-羟基-5-嘧啶甲酸甲酯	6-oxo-1,6-dihydro-pyrimidine-5-carboxylic acid methyl ester	4774-35-0	C6H6N2O3	154.125
  4-羟基-5-嘧啶甲酸乙酯	ethyl 3,4-dihydro-4-oxopyrimidine-5-carboxylate	4786-52-1	C7H8N2O3	168.152
  5-乙酯基-2-硫代尿嘧啶	ethyl 2-thiouracil-5-carboxylate	38026-46-9	C7H8N2O3S	200.218

反应信息

• 作为反应物：
  描述：

  盐酸二甲胺 、 6-氧代-1,6-二氢嘧啶-5-甲酸 在 氯化亚砜 、 三乙胺 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 生成 4-chloro-N,N-dimethyl-5-pyrimidinecarboxamide
  参考文献：
  名称：

  \x9b3-(4-phenylpiperazin-1-yl)propyl-amino, thio and oxy!-pyridine,

  摘要：

  本发明涉及以下式I的新型α1-肾上腺素受体拮抗剂：##STR1## 其中：p为0或1；t为0, 1或2；X为O、S或NR.sup.6（其中R.sup.6为羟基或（C.sub.1-6）烷基）；Y和Z独立地为CH或N；R.sup.1为羟基、羟基、卤素、硝基、氨基、氰基、（C.sub.1-4）烷基硫基、乙酰氨基、三氟乙酰氨基、甲磺酰氨基、（C.sub.1-6）烷基、（C.sub.3-6）环烷基、（C.sub.3-6）环烷基（C.sub.1-4）烷基、噁唑-2-基、芳基、杂环芳基、芳基（C.sub.1-4）烷基、杂环芳基（C.sub.1-4）烷基、（C.sub.1-6）烷氧基、（C.sub.3-6）环烷氧基、（C.sub.3-6）环烷基（C.sub.1-4）烷氧基、2-丙炔氧基、芳氧基、杂环芳氧基、芳基（C.sub.1-4）烷氧基或杂环芳基（C.sub.1-4）烷氧基（其中烷基可选择性地用1至3个卤原子取代，芳基或杂环芳基可选择性地用1至2个独立选择的卤素和氰基取代）；R.sup.2为羟基、羟基、卤素、氰基、（C.sub.1-6）烷基或（C.sub.1-6）烷氧基（其中烷基可选择性地用1至3个卤原子取代）；R.sup.3为-C（O）R.sup.7（其中R.sup.7为（C.sub.1-6）烷基、（C.sub.3-6）环烷基、二（C.sub.1-4）烷基氨基、N-（C.sub.1-4）烷基-N-（C.sub.1-4）烷氧基氨基、（C.sub.1-4）烷基（（C.sub.1-4）烷氧基）氨基、吡咯烷-1-基、哌啶-1-基、吗啉-4-基或哌嗪-1-基）；R.sup.4为卤素、羟基、氰基、（C.sub.1-6）烷基或（C.sub.1-6）烷氧基；R.sup.5为（C.sub.1-6）烷基；以及其药学上可接受的盐和N-氧化物。

  公开号：

  US05688795A1
• 作为产物：
  描述：

  2,4-二氯-5-嘧啶甲酸乙酯 在 磷化氢 、 水 、 氢碘酸 、 溶剂黄146 作用下， 生成 6-氧代-1,6-二氢嘧啶-5-甲酸
  参考文献：
  名称：

  Synthesis of Derivatives of Pyrimidine-5-carboxylic Acid¹

  摘要：

  DOI：

  10.1021/ja01256a016

文献信息

• Process for preparing substituted pyrimidine derivatives
  申请人：Lonza AG

  公开号：US06114527A1

  公开（公告）日：2000-09-05

  A process for preparing substituted pyrimidine derivatives of the general formula (I): in which a [3-(dimethylamino)-2-azaprop-2-en-1-ylidine]dimethylammonium halide is reacted with a substituted acetamide. The compounds of general formula (I) are important intermediate products for pharmaceutical or agrochemical active substances.

  一种制备通式（I）的取代嘧啶衍生物的方法：其中[3-(二甲基氨基)-2-氮杂丙-2-烯-1-基亚甲基]二甲基铵卤化物与取代乙酰胺反应。通式（I）化合物是制药或农药活性物质的重要中间产物。
• Fungicidal heterocyclic aromatic amides and their compositions, methods of use and preparation
  申请人：——

  公开号：US20020177578A1

  公开（公告）日：2002-11-28

  Heterocyclic aromatic amides (HAA) according to Formula I: 1 wherein X 1 -X 4 , M, Z, and A are herein defined. The invention also encompasses hydrates, salts and complexes thereof. These compounds are useful as antifungal agents.

  杂环芳香酰胺（HAA）根据公式I：1，其中X1-X4，M，Z和A在此定义。发明还包括其水合物，盐和配合物。这些化合物可用作抗真菌剂。
• Aminoacid derivatives of cephalosporin compounds
  申请人：——

  公开号：US04311699A1

  公开（公告）日：1982-01-19

  Novel organic amide compounds which are N-[2-[(acylaminoacylamino or aminoacylamino)phenyl]-4-hydroxy-5-pyrimidinylcarbonyl]cephalosporin compounds having broad spectrum antibacterial utility are provided by (a) reacting the free amino acid of the appropriate cephalosporin or the acid salt or silylated derivative or complex thereof with a reactive derivative of the corresponding N-2-[(acylaminoacylamino or aminoacylamino)phenyl]-4-hydroxy-5-pyrimidine carboxylic acid or (b) reacting the free amino acid 7-aminocephalosporanic acid or a related compound or the acid salt or silylated derivative thereof with a reactive derivative of the corresponding D-N-[2-[(acylaminoacylamino or aminoacylamino)phenyl]-4-hydroxy-5-pyrimidinylcarbonyl]-2-substituted glycine. Pharmaceutical compositions containing said compounds and methods for treating infections using said compositions are also disclosed.

  本发明提供了一种新型有机酰胺化合物，其为N-[2-[(acylaminoacylamino或aminoacylamino)苯基]-4-羟基-5-嘧啶基甲酰基]头孢菌素化合物，具有广谱抗菌作用。该化合物的制备方法包括：(a)将适当头孢菌素的游离氨基酸或其酸盐或硅化衍生物或其复合物与相应的N-2-[(acylaminoacylamino或aminoacylamino)苯基]-4-羟基-5-嘧啶羧酸反应性衍生物反应；或(b)将游离氨基酸7-氨基头孢菌烷酸或相关化合物或其酸盐或硅化衍生物与相应的D-N-[2-[(acylaminoacylamino或aminoacylamino)苯基]-4-羟基-5-嘧啶基甲酰基]-2-取代甘氨酸反应性衍生物反应。本发明还揭示了含有该化合物的药物组合物以及使用该组合物治疗感染的方法。
• Heterocyclic mutilin esters and their use as antibacterials
  申请人：Aitken Steven

  公开号：US06878704B2

  公开（公告）日：2005-04-12

  Pleuromutilin compounds of the formula: are of use in anti-bacterial therapy.

  公式为的Pleuromutilin化合物在抗菌疗法中有用。
• Fungicidal 2-pyridyl alkyl amides and their compositions, methods of use and preparation
  申请人：Ricks Michael J.

  公开号：US06927225B2

  公开（公告）日：2005-08-09

  The present invention relates to compounds of Formula I: wherein: represents a 6-membered heterocyclic aromatic ring in which X 1 is N, and X 2 , X 3 and X 4 are CR″; wherein R″ is independently H, halogen, cyano, hydroxy, C 1 -C 3 alkyl, C 1 -C 3 haloalkyl, cyclopropyl, C 1 -C 3 alkoxy, C 1 -C 3 haloalkoxy, C 1 -C 3 alkylthio, aryl, C 1 -C 3 NHC(O)alkyl, NHC(O)H, C 1 -C 3 haloalkylthio, C 2 -C 4 alkenyl, C 2 -C 4 haloalkenyl, C 2 -C 4 alkynyl, C 2 -C 4 haloalkynyl or nitro wherein adjacent R″ substituents may form a ring; b) Z is O, S or NOR z in which R z is H or C 1 -C 3 alkyl; and c) A represents (i) C 2 -C 14 alkenyl, or C 2 -C 14 alkynyl, all of which may be branched or unbranched, unsubstituted or substituted with halogen, hydroxy, nitro, aroyl, aryloxy, C 1 -C 8 acyloxy, C 1 -C 6 alkylthio, arylthio, aryl, heteroaryl, heteroarylthio, heteroaryloxy, C 1 -C 6 acyl, C 1 -C 6 haloalkyl, C 1 -C 6 alkoxy or C 1 -C 6 haloalkoxy, and (ii) C 3 -C 14 cycloalkyl, containing 0 heteroatoms and 0-2 unsaturations, substituted with aryloxy, heteroaryloxy, C 1 -C 6 alkylthio, arylthio, heteroarylthia, C 1 -C 6 alkoxy, or C 1 -C 6 haloalkoxy; which are useful as antifungal agents, particularly for plants.

  本发明涉及式I的化合物: 其中: 表示一个6元杂环芳香环，其中X1为N，而X2、X3和X4为CR″; 其中R″独立地为H、卤素、氰基、羟基、C1-C3烷基、C1-C3卤代烷基、环丙基、C1-C3烷氧基、C1-C3卤代烷氧基、C1-C3烷硫基、芳基、C1-C3NHC（O）烷基、NHC（O）H、C1-C3卤代烷硫基、C2-C4烯基、C2-C4卤代烯基、C2-C4炔基、C2-C4卤代炔基或硝基，其中相邻的R″取代基可以形成环; b) Z为O、S或NORzin，其中Rz为H或C1-C3烷基; 和 c) A表示(i) C2-C14烯基或C2-C14炔基，全部可以是支链的或非支链的，未取代或取代为卤素、羟基、硝基、芳酰基、芳氧基、C1-C8酰氧基、C1-C6烷基硫基、芳基硫基、芳基、杂芳基、杂芳基硫基、杂芳基氧基、C1-C6酰基、C1-C6卤代烷基、C1-C6烷氧基或C1-C6卤代烷氧基; 和 (ii) C3-C14环烷基，不含杂原子和0-2个不饱和度，取代为芳氧基、杂芳氧基、C1-C6烷基硫基、芳基硫基、杂芳硫基、C1-C6烷氧基或C1-C6卤代烷氧基; 这些化合物可用作抗真菌剂，特别是用于植物。