(7-Amino-2-hydroxy[1,8]naphthyridin-4-yl)acetic acid - ≥95% , CAS No.1931-45-9

CAS: 1931-45-9 Cat. No.: A1321542 Molecular Weight: 219.2 PubChem CID: 5520371

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=NC2=C1C(=CC(=O)N2)CC(=O)O)N
• IUPAC Name: 2-(7-amino-2-oxo-1H-1,8-naphthyridin-4-yl)acetic acid
• InChIKey: SCRPOFISSCKDFL-UHFFFAOYSA-N
• INCHI: 1S/C10H9N3O3/c11-7-2-1-6-5(4-9(15)16)3-8(14)13-10(6)12-7/h1-3H,4H2,(H,15,16)(H3,11,12,13,14)
• Isomeric SMILES: C1=CC(=NC2=C1C(=CC(=O)N2)CC(=O)O)N
• PubChem CID: 5520371
• Molecular Weight: 219.2

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 Amino acids Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Primary amines Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthyridine - Aminopyridine - Pyridinone - Pyridine - Imidolactam - Heteroaromatic compound - Amino acid or derivatives - Lactam - Amino acid - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Organic nitrogen compound - Amine - Carbonyl group - Organonitrogen compound - Organooxygen compound - Primary amine - 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 These are compounds containing a naphthyridine moiety, a naphthalene in which a carbon atom has been replaced by a nitrogen in each of the two rings.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: 219.200 g/mol
• XLogP3: -0.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 219.064 Da
• Monoisotopic Mass: 219.064 Da
• Topological Polar Surface Area: 105.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 353.000
• 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