tert-butyl N-(6-chloro-9H-purin-2-yl)carbamate - ≥95% , CAS No.309947-89-5

CAS: 309947-89-5 Cat. No.: T1020712 Peso molecular: 269.690 Número EC: 816-359-9

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC(C)(C)OC(=O)NC1=NC2=C(C(=N1)Cl)NC=N2
• IUPAC Name: tert-butyl N-(6-chloro-7H-purin-2-yl)carbamate
• InChIKey: FVZGELOMTPFKMY-UHFFFAOYSA-N
• INCHI: 1S/C10H12ClN5O2/c1-10(2,3)18-9(17)16-8-14-6(11)5-7(15-8)13-4-12-5/h4H,1-3H3,(H2,12,13,14,15,16,17)
• Peso molecular: 269.690

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Imidazopyrimidines
• Subclass: Purines and purine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Purines and purine derivatives
• Alternative Parents: Halopyrimidines Aryl chlorides Imidazoles Heteroaromatic compounds Carbamate esters Azacyclic compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Purine - Halopyrimidine - Aryl chloride - Aryl halide - Pyrimidine - Azole - Imidazole - Heteroaromatic compound - Carbamic acid ester - Azacycle - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Organic oxide - Carbonyl group - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 269.690 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 269.068 Da
• Monoisotopic Mass: 269.068 Da
• Topological Polar Surface Area: 92.800 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 322.000
• 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