Tert-butyl 3-cyano-2-oxo-1,2,5,6,7,8-hexahydro-1,6-naphthyridine-6-carboxylate , CAS No.1190440-61-9

CAS: 1190440-61-9 Cat. No.: T979922 Molecular Weight: 275.3 PubChem CID: 50986433

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CCC2=C(C1)C=C(C(=O)N2)C#N
• IUPAC Name: tert-butyl 3-cyano-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate
• InChIKey: GURJTENIGRHGLH-UHFFFAOYSA-N
• INCHI: 1S/C14H17N3O3/c1-14(2,3)20-13(19)17-5-4-11-10(8-17)6-9(7-15)12(18)16-11/h6H,4-5,8H2,1-3H3,(H,16,18)
• Isomeric SMILES: CC(C)(C)OC(=O)N1CCC2=C(C1)C=C(C(=O)N2)C#N
• PubChem CID: 50986433
• Molecular Weight: 275.3

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: Naphthyridine carboxylic acids and derivatives
• Alternative Parents: Pyridinones Heteroaromatic compounds Carbamate esters Tertiary amines Lactams Nitriles Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthyridine carboxylic acid - Pyridinone - Pyridine - Heteroaromatic compound - Carbamic acid ester - Lactam - Tertiary amine - Carbonitrile - Nitrile - Azacycle - Cyanide - Organooxygen compound - Organonitrogen compound - Amine - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthyridine carboxylic acids and derivatives. These are compounds containing a naphthyridine moiety, where one of the ring atoms bears a carboxylic acid 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

Chemical and Physical Properties

• Molecular Weight: 275.300 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 275.127 Da
• Monoisotopic Mass: 275.127 Da
• Topological Polar Surface Area: 82.400 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 572.000
• 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