4,6-Diamino-2-(chloromethyl)-2,3-dihydrofuro[2,3-b]pyridine-5-carbonitrile , CAS No.68913-66-6

CAS: 68913-66-6 Cat. No.: D1023157 Molecular Weight: 224.65 PubChem CID: 331557

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1C(OC2=NC(=C(C(=C21)N)C#N)N)CCl
• IUPAC Name: 4,6-diamino-2-(chloromethyl)-2,3-dihydrofuro[2,3-b]pyridine-5-carbonitrile
• InChIKey: OJDAHMOOXMJWFJ-UHFFFAOYSA-N
• INCHI: 1S/C9H9ClN4O/c10-2-4-1-5-7(12)6(3-11)8(13)14-9(5)15-4/h4H,1-2H2,(H4,12,13,14)
• Isomeric SMILES: C1C(OC2=NC(=C(C(=C21)N)C#N)N)CCl
• PubChem CID: 331557
• Molecular Weight: 224.65

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 Oxacyclic compounds Nitriles Azacyclic compounds Primary amines Organochlorides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alkyl aryl ether - Aminopyridine - Imidolactam - Heteroaromatic compound - Ether - Carbonitrile - Oxacycle - Azacycle - Nitrile - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Primary amine - Hydrocarbon derivative - Cyanide - Organic oxygen compound - Amine - Alkyl halide - Alkyl chloride - 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: 224.650 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 224.046 Da
• Monoisotopic Mass: 224.046 Da
• Topological Polar Surface Area: 98.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 291.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1