[1,5]Naphthyridine-3-boronic acid - ≥98% , CAS No.1443112-44-4

CAS: 1443112-44-4 Cat. No.: N1018120 Molecular Weight: 173.970 EC Number: 139-926-6

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: B(C1=CC2=C(C=CC=N2)N=C1)(O)O
• IUPAC Name: 1,5-naphthyridin-3-ylboronic acid
• InChIKey: HQRZMWFPSGZGSQ-UHFFFAOYSA-N
• INCHI: 1S/C8H7BN2O2/c12-9(13)6-4-8-7(11-5-6)2-1-3-10-8/h1-5,12-13H
• Molecular Weight: 173.970

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: Hydroxypyridines Secondary ketimines Heteroaromatic compounds Boronic acids Propargyl-type 1,3-dipolar organic compounds Organic metalloid salts Azacyclic compounds Aldimines Organopnictogen compounds Organoboron compounds Organic oxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthyridine - Hydroxypyridine - Pyridine - Heteroaromatic compound - Secondary ketimine - Ketimine - Boronic acid - Boronic acid derivative - Azacycle - Organic metalloid salt - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Aldimine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organic salt - Organonitrogen compound - Organoboron compound - Imine - 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 These are compounds containing a naphthyridine moiety, a naphthalene in which a carbon atom has been replaced by a nitrogen in each of the two rings.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: 173.970 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 174.06 Da
• Monoisotopic Mass: 174.06 Da
• Topological Polar Surface Area: 66.200 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 180.000
• 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

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