3-bromo-6-(methylsulfanyl)-1H-pyrazolo[3,4-d]pyrimidine - ≥97% , CAS No.1306829-95-7

CAS: 1306829-95-7 Cat. No.: B173280 Molecular Weight: 245.1 EC Number: 889-778-8 PubChem CID: 53375434

GRADE & PURITY ≥97%

Synonyms

3-bromo-6-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine | 1h-pyrazolo[3,4-d]pyrimidine,3-bromo-6-(methylthio)- | AKOS022187702 | 1306829-95-7 | PB19776 | MFCD22415216 | 3-BROMO-6-(METHYLTHIO)-1H-PYRAZOLO[3,4-D]PYRIMIDIN | 3-BROMO-6-(METHYLTHIO)-1H-PYRAZOLO[

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

3-bromo-6-methylsulfanyl-2H-pyrazolo[3, 4-d]pyrimidine | 1h-pyrazolo[3, 4-d]pyrimidine, 3-bromo-6-(methylthio)- | AKOS022187702 | 1306829-95-7 | PB19776 | MFCD22415216 | 3-BROMO-6-(METHYLTHIO)-1H-PYRAZOLO[3, 4-D]PYRIMIDIN | 3-BROMO-6-(METHYLTHIO)-1H-PYRAZOLO[

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CSC1=NC2=NNC(=C2C=N1)Br
• IUPAC Name: 3-bromo-6-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine
• InChIKey: PBEIXBIKEFRPGU-UHFFFAOYSA-N
• INCHI: 1S/C6H5BrN4S/c1-12-6-8-2-3-4(7)10-11-5(3)9-6/h2H,1H3,(H,8,9,10,11)
• Isomeric SMILES: CSC1=NC2=NNC(=C2C=N1)Br
• PubChem CID: 53375434
• Molecular Weight: 245.1

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrazolopyrimidines
• Subclass: Pyrazolo[3,4-d]pyrimidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazolo[3,4-d]pyrimidines
• Alternative Parents: Alkylarylthioethers Pyrimidines and pyrimidine derivatives Aryl bromides Pyrazoles Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrazolo[3,4-d]pyrimidine - Aryl thioether - Alkylarylthioether - Aryl bromide - Aryl halide - Pyrimidine - Azole - Heteroaromatic compound - Pyrazole - Azacycle - Sulfenyl compound - Thioether - Organic nitrogen compound - Organosulfur compound - Organonitrogen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrazolo[3,4-d]pyrimidines. These are aromatic heterocyclic compounds containing a pyrazolo[3,4-d]pyrimidine ring system, which consists of a pyrazole ring fused to but and not sharing a nitrogen atom with a pyrimidine 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: 245.100 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 243.942 Da
• Monoisotopic Mass: 243.942 Da
• Topological Polar Surface Area: 79.800 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 170.000
• 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