4-Hydroxy-3-nitropyridine - ≥98% , CAS No.5435-54-1

CAS: 5435-54-1 Cat. No.: H115783 分子式: C₅H₄N₂O₃ 分子量: 140.1 Beilstein Registry Number: 21(3/4)457 EC番号: 611-127-1

GRADE & PURITY ≥98%

Synonyms

FT-0635705 | SY004417 | 3-Nitro-4-pyridone | ALLOPURINOL IMPURITY A [EP IMPURITY] | AM20061302 | BCP26473 | A3430 | MFCD00051957 | A7901 | FG-0511 | AM20050837 | NSC155707 | NSC-155707 | AKOS015891538 | AC-1398 | STR04225 | 4-Hydroxy-3-nitropyridine | 4-h

Storage

Room temperature

Shipped In

Normal

Specifications

同義語

FT-0635705 | SY004417 | 3-Nitro-4-pyridone | ALLOPURINOL IMPURITY A [EP IMPURITY] | AM20061302 | BCP26473 | A3430 | MFCD00051957 | A7901 | FG-0511 | AM20050837 | NSC155707 | NSC-155707 | AKOS015891538 | AC-1398 | STR04225 | 4-Hydroxy-3-nitropyridine | 4-h

仕様と純度

≥98%

保管条件

Room temperature

入荷

Normal

純度

≥98%

名前と識別子

• パブケム・シド: 488188791
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/488188791
• カノニカル・スマイル: C1=CNC=C(C1=O)[N+](=O)[O-]
• IUPAC Name: 3-nitro-1H-pyridin-4-one
• InChIKey: YUWOLBZMQDGRFV-UHFFFAOYSA-N
• INCHI: 1S/C5H4N2O3/c8-5-1-2-6-3-4(5)7(9)10/h1-3H,(H,6,8)
• 異性体SMILES: C1=CNC=C(C1=O)[N+](=O)[O-]
• WGKドイツ: 3
• 代替CAS番号: 15590-90-6
• 分子量: 140.1
• Beilstein: 21(3/4)457
• Reaxy-Rn: 1072928
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1072928&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic 1,3-dipolar compounds
    • 分類 Allyl-type 1,3-dipolar organic compounds
      • Subclass Organic nitro compounds
        • Level5 C-nitro compounds
          • Level6 Nitroaromatic compounds

• Kingdom: Organic compounds
• Superclass: Organic 1,3-dipolar compounds
• 分類: Allyl-type 1,3-dipolar organic compounds
• Subclass: Organic nitro compounds
• Intermediate Tree Nodes: C-nitro compounds
• Direct Parent: Nitroaromatic compounds
• Alternative Parents: Dihydropyridines Vinylogous amides Heteroaromatic compounds Cyclic ketones Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitroaromatic compound - Dihydropyridine - Hydropyridine - Pyridine - Heteroaromatic compound - Vinylogous amide - Cyclic ketone - Organic oxoazanium - Azacycle - Organoheterocyclic compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as nitroaromatic compounds. These are c-nitro compounds where the nitro group is C-substituted with an aromatic group.
• External Descriptors: Not available

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

化学的性質と物理的性質

• 融点（°C）: 285°C
• 分子量: 140.100 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 140.022 Da
• Monoisotopic Mass: 140.022 Da
• Topological Polar Surface Area: 74.900 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 236.000
• 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