4,6-Diamino-3-phenyl-2,3-dihydrofuro[2,3-b]pyridine-5-carbonitrile - ≥90% , CAS No.68846-29-7

CAS: 68846-29-7 Cat. No.: D985054 Molecular Weight: 252.28 PubChem CID: 5178114

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Canonical Smiles: C1C(C2=C(O1)N=C(C(=C2N)C#N)N)C3=CC=CC=C3
• IUPAC Name: 4,6-diamino-3-phenyl-2,3-dihydrofuro[2,3-b]pyridine-5-carbonitrile
• InChIKey: HOCWEQONAMAMKU-UHFFFAOYSA-N
• INCHI: 1S/C14H12N4O/c15-6-9-12(16)11-10(8-4-2-1-3-5-8)7-19-14(11)18-13(9)17/h1-5,10H,7H2,(H4,16,17,18)
• Isomeric SMILES: C1C(C2=C(O1)N=C(C(=C2N)C#N)N)C3=CC=CC=C3
• PubChem CID: 5178114
• Molecular Weight: 252.28

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 Primary aromatic amines Imidolactams Benzene and substituted derivatives Heteroaromatic compounds Oxacyclic compounds Nitriles Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alkyl aryl ether - Aminopyridine - Monocyclic benzene moiety - Primary aromatic amine - Benzenoid - Imidolactam - Heteroaromatic compound - Azacycle - Nitrile - Carbonitrile - Ether - Oxacycle - Organic nitrogen compound - Hydrocarbon derivative - Cyanide - Primary amine - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - 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: 252.270 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 252.101 Da
• Monoisotopic Mass: 252.101 Da
• Topological Polar Surface Area: 98.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 373.000
• 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