3-Nitro-5，6，7，8-tetrahydro-1，6-naphthyridine dihydrochloride - ≥90% , CAS No.1187928-81-9

CAS: 1187928-81-9 Cat. No.: N693264 Molecular Weight: 252.09 PubChem CID: 71758142

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Canonical Smiles: C1CNCC2=C1N=CC(=C2)[N+](=O)[O-].Cl.Cl
• IUPAC Name: 3-nitro-5,6,7,8-tetrahydro-1,6-naphthyridine;dihydrochloride
• InChIKey: GDYJRIGUWAWCDK-UHFFFAOYSA-N
• INCHI: 1S/C8H9N3O2.2ClH/c12-11(13)7-3-6-4-9-2-1-8(6)10-5-7;;/h3,5,9H,1-2,4H2;2*1H
• Isomeric SMILES: C1CNCC2=C1N=CC(=C2)[N+](=O)[O-].Cl.Cl
• PubChem CID: 71758142
• Molecular Weight: 252.09

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: Nitroaromatic compounds Aralkylamines Pyridines and derivatives Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Dialkylamines Azacyclic compounds Organic oxides Hydrochlorides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthyridine - Nitroaromatic compound - Aralkylamine - Pyridine - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Secondary aliphatic amine - Organic oxoazanium - Secondary amine - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Azacycle - Amine - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Organic salt - Hydrocarbon derivative - Hydrochloride - Organonitrogen compound - Organic cation - 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 These are compounds containing a naphthyridine moiety, a naphthalene in which a carbon atom has been replaced by a nitrogen in each of the two rings.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: 252.090 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 251.023 Da
• Monoisotopic Mass: 251.023 Da
• Topological Polar Surface Area: 70.700 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 204.000
• 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: 3

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