2-(Chloromethyl)imidazo[1，2-a]pyrimidine - ≥97% , CAS No.57892-71-4

CAS: 57892-71-4 Cat. No.: I699458 Molecular Weight: 167.60 EC Number: 844-848-7

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CN2C=C(N=C2N=C1)CCl
• IUPAC Name: 2-(chloromethyl)imidazo[1,2-a]pyrimidine
• InChIKey: MUPOENNBNNSJQP-UHFFFAOYSA-N
• INCHI: 1S/C7H6ClN3/c8-4-6-5-11-3-1-2-9-7(11)10-6/h1-3,5H,4H2
• Isomeric SMILES: C1=CN2C=C(N=C2N=C1)CCl
• Molecular Weight: 167.60

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Imidazo[1,2-a]pyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Imidazo[1,2-a]pyrimidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Imidazo[1,2-a]pyrimidines
• Alternative Parents: Pyrimidines and pyrimidine derivatives N-substituted imidazoles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Imidazo[1,2-a]pyrimidine - N-substituted imidazole - Pyrimidine - Azole - Imidazole - Heteroaromatic compound - Azacycle - Alkyl chloride - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Alkyl halide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as imidazo[1,2-a]pyrimidines. These are aromatic heteropolycyclic compounds containing an imidazole ring fused to and sharing one nitrogen 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: 167.590 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 167.025 Da
• Monoisotopic Mass: 167.025 Da
• Topological Polar Surface Area: 30.200 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 142.000
• 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