4-(Aminomethyl)pyridin-2-ol dihydrobromide - ≥98% , CAS No.1235439-27-6

CAS: 1235439-27-6 Cat. No.: A982867 Molecular Weight: 285.96 EC Number: 838-505-0 PubChem CID: 47002865

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CNC(=O)C=C1CN.Br.Br
• IUPAC Name: 4-(aminomethyl)-1H-pyridin-2-one;dihydrobromide
• InChIKey: RZKRKAZDYQRCJV-UHFFFAOYSA-N
• INCHI: 1S/C6H8N2O.2BrH/c7-4-5-1-2-8-6(9)3-5;;/h1-3H,4,7H2,(H,8,9);2*1H
• Isomeric SMILES: C1=CNC(=O)C=C1CN.Br.Br
• PubChem CID: 47002865
• Molecular Weight: 285.96

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Hydropyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinones
• Alternative Parents: Dihydropyridines Aralkylamines Heteroaromatic compounds Lactams Azacyclic compounds Organooxygen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Hydrobromides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Dihydropyridine - Pyridinone - Aralkylamine - Heteroaromatic compound - Lactam - Azacycle - Amine - Hydrobromide - Organic oxide - Organic oxygen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridinones. These are compounds containing a pyridine ring, which bears a ketone.
• 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: 285.960 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 285.914 Da
• Monoisotopic Mass: 283.916 Da
• Topological Polar Surface Area: 55.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 181.000
• 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: 3

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