2-chloro-3-nitro-4H-pyrido[1,2-a]pyrimidin-4-one - ≥95% , CAS No.349573-14-4

CAS: 349573-14-4 Cat. No.: C1290062 Molecular Weight: 225.59 EC Number: 822-284-2

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC2=NC(=C(C(=O)N2C=C1)[N+](=O)[O-])Cl
• IUPAC Name: 2-chloro-3-nitropyrido[1,2-a]pyrimidin-4-one
• InChIKey: HRMUOPNLPLATOR-UHFFFAOYSA-N
• INCHI: 1S/C8H4ClN3O3/c9-7-6(12(14)15)8(13)11-4-2-1-3-5(11)10-7/h1-4H
• Molecular Weight: 225.59

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridopyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridopyrimidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridopyrimidines
• Alternative Parents: Nitroaromatic compounds Pyrimidones Halopyrimidines Pyridines and derivatives Aryl chlorides Vinylogous halides Heteroaromatic compounds Lactams Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Organic oxides Hydrocarbon derivatives Organochlorides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyridopyrimidine - Nitroaromatic compound - Halopyrimidine - Pyrimidone - Aryl chloride - Aryl halide - Pyridine - Pyrimidine - Heteroaromatic compound - Vinylogous halide - Organic nitro compound - Lactam - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Azacycle - Organic oxoazanium - Organic nitrogen compound - Organonitrogen compound - Organochloride - Organooxygen compound - Organohalogen compound - Organic oxide - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridopyrimidines. These are compounds containing a pyridopyrimidine, which consists of a pyridine fused to a pyrimidine. Pyridine is 6-membered ring consisting of five carbon atoms and a nitrogen atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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

Chemical and Physical Properties

• Molecular Weight: 225.590 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 224.994 Da
• Monoisotopic Mass: 224.994 Da
• Topological Polar Surface Area: 78.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 470.000
• 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