2-Chloro-9-methyl-7H-purin-8(9H)-one - ≥97% , CAS No.1273315-11-9

CAS: 1273315-11-9 Cat. No.: C691972 Molecular Weight: 184.58 PubChem CID: 82406358

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CN1C2=NC(=NC=C2NC1=O)Cl
• IUPAC Name: 2-chloro-9-methyl-7H-purin-8-one
• InChIKey: ZZUVVSFIAPUPAF-UHFFFAOYSA-N
• INCHI: 1S/C6H5ClN4O/c1-11-4-3(9-6(11)12)2-8-5(7)10-4/h2H,1H3,(H,9,12)
• Isomeric SMILES: CN1C2=NC(=NC=C2NC1=O)Cl
• PubChem CID: 82406358
• Molecular Weight: 184.58

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: Purinones
• Alternative Parents: 2-halopyrimidines N-substituted imidazoles Aryl chlorides Heteroaromatic compounds Ureas Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Purinone - 2-halopyrimidine - Halopyrimidine - Aryl chloride - Aryl halide - N-substituted imidazole - Pyrimidine - Azole - Imidazole - Heteroaromatic compound - Urea - Azacycle - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as purinones. These are purines in which the purine moiety bears a C=O group. Purine is a bicyclic aromatic compound made up of a pyrimidine 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: 184.580 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 184.015 Da
• Monoisotopic Mass: 184.015 Da
• Topological Polar Surface Area: 58.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 212.000
• 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