1H,5H,6H-[1,3]diazolo[1,2-a]imidazole - ≥97% , CAS No.67139-08-6

CAS: 67139-08-6 Cat. No.: H679315 Molecular Weight: 109.132 PubChem CID: 135813635

GRADE & PURITY ≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1CN2C=CN=C2N1
• IUPAC Name: 2,3-dihydro-1H-imidazo[1,2-a]imidazole
• InChIKey: ISIOZKZXXAFJTG-UHFFFAOYSA-N
• INCHI: 1S/C5H7N3/c1-3-8-4-2-7-5(8)6-1/h1,3H,2,4H2,(H,6,7)
• Isomeric SMILES: C1CN2C=CN=C2N1
• PubChem CID: 135813635
• Molecular Weight: 109.132

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azolines
      • Subclass Imidazolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azolines
• Subclass: Imidazolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Imidazolines
• Alternative Parents: Guanidines Propargyl-type 1,3-dipolar organic compounds Enamines Carboximidamides Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: 4-imidazoline - 2-imidazoline - Guanidine - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Enamine - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Amine - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as imidazolines. These are organic compounds containing an imidazoline ring, which is an unsaturated ring (derived from imidazole) with two nitrogen atoms at positions 1 and 3 respectively, and containing only one CN double bond.
• 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: 109.130 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 109.064 Da
• Monoisotopic Mass: 109.064 Da
• Topological Polar Surface Area: 29.900 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 93.700
• 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