3-(8-Chloroimidazo[1，5-a]pyrazin-3-yl)cyclobutanone - ≥95% , CAS No.936901-72-3

CAS: 936901-72-3 Cat. No.: C693134 Molecular Weight: 221.64 PubChem CID: 53328621

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1C(CC1=O)C2=NC=C3N2C=CN=C3Cl
• IUPAC Name: 3-(8-chloroimidazo[1,5-a]pyrazin-3-yl)cyclobutan-1-one
• InChIKey: WXMBSVUDSOHVNL-UHFFFAOYSA-N
• INCHI: 1S/C10H8ClN3O/c11-9-8-5-13-10(6-3-7(15)4-6)14(8)2-1-12-9/h1-2,5-6H,3-4H2
• Isomeric SMILES: C1C(CC1=O)C2=NC=C3N2C=CN=C3Cl
• PubChem CID: 53328621
• Molecular Weight: 221.64

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Imidazo[1,5-a]pyrazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Imidazo[1,5-a]pyrazines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Imidazo[1,5-a]pyrazines
• Alternative Parents: Pyrazines N-substituted imidazoles Aryl chlorides Heteroaromatic compounds Cyclic ketones Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Imidazo[1,5-a]pyrazine - Aryl chloride - Aryl halide - Pyrazine - N-substituted imidazole - Azole - Imidazole - Heteroaromatic compound - Ketone - Cyclic ketone - Azacycle - Organic nitrogen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as imidazo[1,5-a]pyrazines. These are aromatic heteropolycyclic compounds containing an imidazole ring fused to and sharing one nitrogen with a pyrazine 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: 221.640 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 221.036 Da
• Monoisotopic Mass: 221.036 Da
• Topological Polar Surface Area: 47.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 278.000
• 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