Pyrimidine - ≥99% , CAS No.289-95-2

CAS: 289-95-2 Cat. No.: P107070 Molecular Weight: 80.09 Beilstein Registry Number: 103894 EC Number: 206-026-0

GRADE & PURITY ≥99%

Synonyms

m-Diazine | 1,3-Diazine | Metadiazine

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

Pyrimidine was used to assess the extent of pyrimidine/purine asymmetry quantitatively. It was also used to study the photoinduced ion chemistry of the halogenated pyrimidines, a class of prototype radiosensitizing molecules.

Specifications

Synonyms

m-Diazine | 1, 3-Diazine | Metadiazine

Specifications & Purity

≥99%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 504751809
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751809
• Canonical Smiles: C1=CN=CN=C1
• IUPAC Name: pyrimidine
• InChIKey: CZPWVGJYEJSRLH-UHFFFAOYSA-N
• INCHI: 1S/C4H4N2/c1-2-5-4-6-3-1/h1-4H
• Isomeric SMILES: C1=CN=CN=C1
• WGK Germany: 3
• RTECS: UV6263000
• UN Number: 1993
• Molecular Weight: 80.09
• Beilstein: 103894
• Reaxy-Rn: 103894
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=103894&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrimidines and pyrimidine derivatives
• Alternative Parents: Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrimidine - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrimidines and pyrimidine derivatives. These are compounds containing a pyrimidne ring, which is a six-member aromatic heterocycle which consists of two nitrogen atoms (at positions 1 and 3) and four carbon atoms.
• External Descriptors: a ring

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

ACHE Tclin Acetylcholinesterase (18204 Activities)

Discover Target: ACHE

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TBXAS1 Tchem Thromboxane-A synthase (3355 Activities)

Discover Target: TBXAS1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Fully miscible in water.alcohols: soluble；diethyl ether: soluble；
• Sensitivity: Hygroscopic.
• Freezing Point(°C): 21 °C
• Refractive Index: 1.501-1.504
• Flash Point(°F): 93.2 °F
• Flash Point(°C): 34 °C
• Boil Point(°C): 123-124°C
• Melt Point(°C): 20-22°C
• Molecular Weight: 80.090 g/mol
• XLogP3: -0.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 80.0374 Da
• Monoisotopic Mass: 80.0374 Da
• Topological Polar Surface Area: 25.800 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 32.500
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Chen Zhe, Li Jili, Meng Lingshen, Li Jianan, Hao Yaming, Jiang Tao, Yang Xuejing, Li Yefei, Liu Zhi-Pan, Gong Ming.  (2023)  Ligand vacancy channels in pillared inorganic-organic hybrids for electrocatalytic organic oxidation with enzyme-like activities.  Nature Communications,  14  (1): (1-11).  [PMID:36864050] [10.1038/s41467-023-36830-4]

2. Jiaoxing Xu, Qiangmin Yu, Chuxin Wu, Lunhui Guan.  (2015)  Oxygen reduction electrocatalysts based on spatially confined cobalt monoxide nanocrystals on holey N-doped carbon nanowires: the enlarged interfacial area for performance improvement.  Journal of Materials Chemistry A,  3  (43): (21647-21654).  [PMID:] [10.1039/C5TA05757D]

3. Liqing Xie, Huiting Liu, Shuaiyuan Han, Baohua Yue, Liuming Yan.  (2013)  Hydrogen Bond and Proton Transport in Acid–Base Complexes and Amphoteric Molecules by Density Functional Theory Calculations and 1H and 31P Nuclear Magnetic Resonance Spectroscopy.  JOURNAL OF PHYSICAL CHEMISTRY B,      [PMID:24266683] [10.1021/jp4094386]

4. Jiaoxing Xu, Yi Zhao, Cai Shen, Lunhui Guan.  (2013)  Sulfur- and Nitrogen-Doped, Ferrocene-Derived Mesoporous Carbons with Efficient Electrochemical Reduction of Oxygen.  ACS Applied Materials & Interfaces,      [PMID:24245579] [10.1021/am4039294]

5. Jiaoxing Xu, Guofa Dong, Chuanhong Jin, Meihua Huang, Lunhui Guan.  (2013)  Sulfur and Nitrogen Co-Doped, Few-Layered Graphene Oxide as a Highly Efficient Electrocatalyst for the Oxygen-Reduction Reaction.  ChemSusChem,  6  (3): (493-499).  [PMID:23404829] [10.1002/cssc.201200564]