4-((2,6-Dichloro-9h-purin-9-yl)methyl)benzonitrile - ≥95% , CAS No.115204-76-7

CAS: 115204-76-7 Cat. No.: D962243 Molecular Weight: 304.13 PubChem CID: 14198609

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1CN2C=NC3=C2N=C(N=C3Cl)Cl)C#N
• IUPAC Name: 4-[(2,6-dichloropurin-9-yl)methyl]benzonitrile
• InChIKey: VZOAGHRMLRLXBE-UHFFFAOYSA-N
• INCHI: 1S/C13H7Cl2N5/c14-11-10-12(19-13(15)18-11)20(7-17-10)6-9-3-1-8(5-16)2-4-9/h1-4,7H,6H2
• Isomeric SMILES: C1=CC(=CC=C1CN2C=NC3=C2N=C(N=C3Cl)Cl)C#N
• PubChem CID: 14198609
• Molecular Weight: 304.13

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Imidazopyrimidines
      • Subclass Purines and purine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Imidazopyrimidines
• Subclass: Purines and purine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Purines and purine derivatives
• Alternative Parents: Benzonitriles 2-halopyrimidines N-substituted imidazoles Aryl chlorides Heteroaromatic compounds Nitriles Azacyclic compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Purine - Benzonitrile - 2-halopyrimidine - Halopyrimidine - Aryl chloride - Aryl halide - Monocyclic benzene moiety - N-substituted imidazole - Pyrimidine - Benzenoid - Azole - Imidazole - Heteroaromatic compound - Nitrile - Carbonitrile - Azacycle - Organochloride - Organohalogen compound - Cyanide - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as purines and purine derivatives. These are aromatic heterocyclic compounds containing a purine moiety, which is formed a pyrimidine-ring ring fused to an imidazole 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: 304.130 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 303.008 Da
• Monoisotopic Mass: 303.008 Da
• Topological Polar Surface Area: 67.400 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 389.000
• 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