2-chloro-8-methyl-6,7-dihydro-5H-pteridine - ≥97% , CAS No.1314916-25-0

CAS: 1314916-25-0 Cat. No.: C681662 Molecular Weight: 184.62 PubChem CID: 55252657

GRADE & PURITY ≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Product Properties

• ALogP: 1.4

Names and Identifiers

• Canonical Smiles: CN1CCNC2=CN=C(N=C21)Cl
• InChIKey: JAOCALWYCRAAPN-UHFFFAOYSA-N
• INCHI: 1S/C7H9ClN4/c1-12-3-2-9-5-4-10-7(8)11-6(5)12/h4,9H,2-3H2,1H3
• Isomeric SMILES: CN1CCNC2=CN=C(N=C21)Cl
• PubChem CID: 55252657
• Molecular Weight: 184.62

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pteridines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pteridines and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pteridines and derivatives
• Alternative Parents: Dialkylarylamines Secondary alkylarylamines 2-halopyrimidines Imidolactams Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pteridine - Dialkylarylamine - 2-halopyrimidine - Halopyrimidine - Secondary aliphatic/aromatic amine - Aryl chloride - Aryl halide - Imidolactam - Pyrimidine - Heteroaromatic compound - Tertiary amine - Azacycle - Secondary amine - Organochloride - Organohalogen compound - Amine - Hydrocarbon derivative - Organic nitrogen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pteridines and derivatives. These are polycyclic aromatic compounds containing a pteridine moiety, which consists of a pyrimidine fused to a pyrazine ring to form pyrimido(4,5-b)pyrazine.
• 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: 184.620 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 184.052 Da
• Monoisotopic Mass: 184.052 Da
• Topological Polar Surface Area: 41.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 165.000
• 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