7-Amino-4-(chloromethyl)-1,2-dihydro-1,8-naphthyridin-2-one , CAS No.130056-88-1

CAS: 130056-88-1 Cat. No.: A1303824 Molecular Weight: 209.63 EC Number: 996-249-6

Storage

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Shipped In

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Specifications

Storage

Room temperature

Shipped In

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Names and Identifiers

• Canonical Smiles: C1=CC(=NC2=C1C(=CC(=O)N2)CCl)N
• IUPAC Name: 7-amino-4-(chloromethyl)-1H-1,8-naphthyridin-2-one
• InChIKey: UHVCCXMNBLZSGH-UHFFFAOYSA-N
• INCHI: 1S/C9H8ClN3O/c10-4-5-3-8(14)13-9-6(5)1-2-7(11)12-9/h1-3H,4H2,(H3,11,12,13,14)
• Molecular Weight: 209.63

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazanaphthalenes
      • Subclass Naphthyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazanaphthalenes
• Subclass: Naphthyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthyridines
• Alternative Parents: Pyridinones Aminopyridines and derivatives Imidolactams Heteroaromatic compounds Lactams Azacyclic compounds Primary amines Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthyridine - Aminopyridine - Pyridinone - Pyridine - Imidolactam - Heteroaromatic compound - Lactam - Azacycle - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Amine - Alkyl halide - Alkyl chloride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthyridines. These are compounds containing a naphthyridine moiety, a naphthalene in which a carbon atom has been replaced by a nitrogen in each of the two rings. The naphthyridine skeleton can also be described as an assembly two fused pyridine rings, which do not share their nitrogen atom.
• 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: 209.630 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 209.036 Da
• Monoisotopic Mass: 209.036 Da
• Topological Polar Surface Area: 68.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 279.000
• 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