2-Ethyl Milrinone - ≥95% , CAS No.78504-63-9

CAS: 78504-63-9 Cat. No.: E970753 分子式: C₁₃H₁₁N₃O 分子量: 225.25 PubChem CID: 12873360

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

仕様と純度

≥95%

保管条件

Room temperature

純度

≥95%

名前と識別子

• カノニカル・スマイル: CCC1=C(C=C(C(=O)N1)C#N)C2=CC=NC=C2
• IUPAC Name: 6-ethyl-2-oxo-5-pyridin-4-yl-1H-pyridine-3-carbonitrile
• InChIKey: RWYYNPUQZIPKQN-UHFFFAOYSA-N
• INCHI: 1S/C13H11N3O/c1-2-12-11(9-3-5-15-6-4-9)7-10(8-14)13(17)16-12/h3-7H,2H2,1H3,(H,16,17)
• 異性体SMILES: CCC1=C(C=C(C(=O)N1)C#N)C2=CC=NC=C2
• PubChem CID: 12873360
• 分子量: 225.25

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Pyridines and derivatives
      • Subclass Bipyridines and oligopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Pyridines and derivatives
• Subclass: Bipyridines and oligopyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Bipyridines and oligopyridines
• Alternative Parents: 3-pyridinecarbonitriles Pyridinones Dihydropyridines Heteroaromatic compounds Lactams Nitriles Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Bipyridine - 3-pyridinecarbonitrile - Dihydropyridine - Pyridinone - Hydropyridine - Heteroaromatic compound - Lactam - Nitrile - Carbonitrile - Azacycle - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Cyanide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as bipyridines and oligopyridines. These are organic compounds containing two pyridine rings linked to each other.
• 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

• 分子量: 225.250 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 225.09 Da
• Monoisotopic Mass: 225.09 Da
• Topological Polar Surface Area: 65.800 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 433.000
• 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