tert-butyl 6-bromo-3,4-dihydro-1,8-naphthyridine-1(2H)-carboxylate - ≥95% , CAS No.335030-38-1

CAS: 335030-38-1 Cat. No.: T1068363 PubChem CID: 11833959

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CCCC2=C1N=CC(=C2)Br
• IUPAC Name: tert-butyl 6-bromo-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
• InChIKey: MAQRNFMOCRQXAB-UHFFFAOYSA-N
• INCHI: 1S/C13H17BrN2O2/c1-13(2,3)18-12(17)16-6-4-5-9-7-10(14)8-15-11(9)16/h7-8H,4-6H2,1-3H3
• Isomeric SMILES: CC(C)(C)OC(=O)N1CCCC2=C1N=CC(=C2)Br
• Alternate CAS: 335030-38-1
• PubChem CID: 11833959

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: Pyridines and derivatives Imidolactams Aryl bromides Heteroaromatic compounds Carbamate esters Azacyclic compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthyridine carboxylic acid - Aryl bromide - Aryl halide - Pyridine - Imidolactam - Carbamic acid ester - Heteroaromatic compound - Azacycle - Carbonyl group - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - 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: 313.190 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 312.047 Da
• Monoisotopic Mass: 312.047 Da
• Topological Polar Surface Area: 42.400 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 317.000
• 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