tert-Butyl imidazo[1,2-a]pyridin-2-yl carbonate - ≥95% , CAS No.1313712-58-1

CAS: 1313712-58-1 Cat. No.: T1010383 Molecular Weight: 234.250

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)OC1=CN2C=CC=CC2=N1
• IUPAC Name: tert-butyl imidazo[1,2-a]pyridin-2-yl carbonate
• InChIKey: XUVXDFJAAQXUBH-UHFFFAOYSA-N
• INCHI: 1S/C12H14N2O3/c1-12(2,3)17-11(15)16-10-8-14-7-5-4-6-9(14)13-10/h4-8H,1-3H3
• Molecular Weight: 234.250

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Imidazopyridines
      • Subclass Imidazopyridinones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Imidazopyridines
• Subclass: Imidazopyridinones
• Intermediate Tree Nodes: Not available
• Direct Parent: Imidazopyridinones
• Alternative Parents: Imidazo[1,2-a]pyridines Pyridinones N-substituted imidazoles Carbonic acid diesters Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Imidazopyridinone - Imidazo[1,2-a]pyridine - Pyridinone - Carbonic acid diester - N-substituted imidazole - Pyridine - Azole - Imidazole - Heteroaromatic compound - Carbonic acid derivative - Azacycle - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as imidazopyridinones. These are compounds containing an imidazopyridine moiety where the pyridine ring bears a ketone group.
• 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: 234.250 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 234.1 Da
• Monoisotopic Mass: 234.1 Da
• Topological Polar Surface Area: 52.800 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 288.000
• 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