6-Chloro-1H-pyrazolo[3,4-b]pyrazine - ≥97% , CAS No.1260664-81-0

CAS: 1260664-81-0 Cat. No.: C586838 Molecular Weight: 154.56 EC Number: 813-010-2

GRADE & PURITY ≥97%

Synonyms

DTXSID10855801 | AKOS016010875 | N13237 | 1H-Pyrazolo[3,4-b]pyrazine, 6-chloro- | 6-Chloro-1H-pyrazolo[3,4-b]pyrazine | EN300-2035222 | 6-CHLORO-1(2)H-PYRAZOLO[3,4-D]PYRIMIDINE | SCHEMBL16433147 | Z1255437987 | DS-6139 | MFCD18250166 | 1260664-81-0 | SY12

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

DTXSID10855801 | AKOS016010875 | N13237 | 1H-Pyrazolo[3, 4-b]pyrazine, 6-chloro- | 6-Chloro-1H-pyrazolo[3, 4-b]pyrazine | EN300-2035222 | 6-CHLORO-1(2)H-PYRAZOLO[3, 4-D]PYRIMIDINE | SCHEMBL16433147 | Z1255437987 | DS-6139 | MFCD18250166 | 1260664-81-0 | SY12

Specifications & Purity

≥97%

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504772128
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772128
• Canonical Smiles: C1=C(N=C2C(=N1)C=NN2)Cl
• IUPAC Name: 6-chloro-1H-pyrazolo[3,4-b]pyrazine
• InChIKey: PGTUKZWBYWVLHW-UHFFFAOYSA-N
• INCHI: 1S/C5H3ClN4/c6-4-2-7-3-1-8-10-5(3)9-4/h1-2H,(H,8,9,10)
• Isomeric SMILES: C1=C(N=C2C(=N1)C=NN2)Cl
• Alternate CAS: 1260664-81-0
• Molecular Weight: 154.56
• Reaxy-Rn: 32788777
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=32788777&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrazolo[3,4-b]pyrazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrazolo[3,4-b]pyrazines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazolo[3,4-b]pyrazines
• Alternative Parents: Pyrazines Aryl chlorides Pyrazoles Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrazolo[3,4-b]pyrazine - Pyrazine - Aryl halide - Aryl chloride - Heteroaromatic compound - Pyrazole - Azole - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrazolo[3,4-b]pyrazines. These are aromatic heterocyclic compounds containing a pyrazole ring and a pyrazine ring fused to one another without sharing a nitrogen atom.
• 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: 154.560 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 154.005 Da
• Monoisotopic Mass: 154.005 Da
• Topological Polar Surface Area: 54.500 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 131.000
• 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