8-chloro-2-(methylsulfanyl)pyrido[3,4-d]pyrimidine - ≥97% , CAS No.1578245-95-0

CAS: 1578245-95-0 Cat. No.: C629736 Molecular Weight: 211.67 PubChem CID: 89996025

GRADE & PURITY ≥97%

Synonyms

1578245-95-0 | 8-Chloro-2-(methylthio)pyrido[3,4-d]pyrimidine | 8-Chloro-2-(methylsulfanyl)pyrido[3,4-d]pyrimidine | 8-chloro-2-methylsulfanylpyrido[3,4-d]pyrimidine | MFCD29058726 | SCHEMBL15507772 | AKOS027329242 | SB18021 | AS-68535 | SY233868 | 2-(Met

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1578245-95-0 | 8-Chloro-2-(methylthio)pyrido[3, 4-d]pyrimidine | 8-Chloro-2-(methylsulfanyl)pyrido[3, 4-d]pyrimidine | 8-chloro-2-methylsulfanylpyrido[3, 4-d]pyrimidine | MFCD29058726 | SCHEMBL15507772 | AKOS027329242 | SB18021 | AS-68535 | SY233868 | 2-(Met

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CSC1=NC=C2C=CN=C(C2=N1)Cl
• IUPAC Name: 8-chloro-2-methylsulfanylpyrido[3,4-d]pyrimidine
• InChIKey: QMICGHGYKZQSQO-UHFFFAOYSA-N
• INCHI: 1S/C8H6ClN3S/c1-13-8-11-4-5-2-3-10-7(9)6(5)12-8/h2-4H,1H3
• Isomeric SMILES: CSC1=NC=C2C=CN=C(C2=N1)Cl
• PubChem CID: 89996025
• Molecular Weight: 211.67

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridopyrimidines
• Subclass: Pyrido[3,4-d]pyrimidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrido[3,4-d]pyrimidines
• Alternative Parents: Alkylarylthioethers 2-halopyridines Pyrimidines and pyrimidine derivatives Aryl chlorides Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrido[3,4-d]pyrimidine - Aryl thioether - 2-halopyridine - Alkylarylthioether - Aryl chloride - Aryl halide - Pyridine - Pyrimidine - Heteroaromatic compound - Azacycle - Sulfenyl compound - Thioether - Organosulfur compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 211.670 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 210.997 Da
• Monoisotopic Mass: 210.997 Da
• Topological Polar Surface Area: 64.000 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