4-Chloro-8-methoxypyrido[3,4-d]pyrimidine - ≥95% , CAS No.1260178-67-3

CAS: 1260178-67-3 Cat. No.: C1060224 Peso molecular: 195.61 PubChem CID: 56973363

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: COC1=NC=CC2=C1N=CN=C2Cl
• IUPAC Name: 4-chloro-8-methoxypyrido[3,4-d]pyrimidine
• InChIKey: OXNFDWDEWXFKLG-UHFFFAOYSA-N
• INCHI: 1S/C8H6ClN3O/c1-13-8-6-5(2-3-10-8)7(9)12-4-11-6/h2-4H,1H3
• Isómeros SMILES: COC1=NC=CC2=C1N=CN=C2Cl
• PubChem CID: 56973363
• Peso molecular: 195.61

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyridopyrimidines
      • Subclass Pyrido[3,4-d]pyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyridopyrimidines
• Subclass: Pyrido[3,4-d]pyrimidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrido[3,4-d]pyrimidines
• Alternative Parents: Halopyrimidines Alkyl aryl ethers Pyridines and derivatives Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrido[3,4-d]pyrimidine - Alkyl aryl ether - Halopyrimidine - Aryl chloride - Aryl halide - Pyrimidine - Pyridine - Heteroaromatic compound - Ether - Azacycle - Organochloride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyrido[3,4-d]pyrimidines. These are compounds containing the pyrido[3,4-d]pyrimidine ring system, which is a pyridopyrimidine isomer with three ring nitrogen atoms at the 1-, 3-, and 7- position.
• 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: 195.600 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 195.02 Da
• Monoisotopic Mass: 195.02 Da
• Topological Polar Surface Area: 47.900 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 181.000
• 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