7-Amino-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one - ≥95% , CAS No.1116135-66-0

CAS: 1116135-66-0 Cat. No.: A1330277 Molecular Weight: 165.15

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1C(=O)NC2=C(O1)C=C(C=N2)N
• IUPAC Name: 7-amino-4H-pyrido[3,2-b][1,4]oxazin-3-one
• InChIKey: OFQMVVADEHQZSJ-UHFFFAOYSA-N
• INCHI: 1S/C7H7N3O2/c8-4-1-5-7(9-2-4)10-6(11)3-12-5/h1-2H,3,8H2,(H,9,10,11)
• Molecular Weight: 165.15

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Aminopyridines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Aminopyridines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Aminopyridines and derivatives
• Alternative Parents: Alkyl aryl ethers Imidolactams Heteroaromatic compounds Secondary carboxylic acid amides Lactams Amino acids and derivatives Oxacyclic compounds Azacyclic compounds Primary amines Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alkyl aryl ether - Aminopyridine - Imidolactam - Heteroaromatic compound - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Lactam - Oxacycle - Azacycle - Carboxylic acid derivative - Ether - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Primary amine - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as aminopyridines and derivatives. These are organic heterocyclic compounds containing an amino group attached to a pyridine ring.
• 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: 165.150 g/mol
• XLogP3: -0.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 165.054 Da
• Monoisotopic Mass: 165.054 Da
• Topological Polar Surface Area: 77.200 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 197.000
• 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