2-((Imidazo[1,2-a]pyridin-2-ylmethyl)thio)aniline - ≥98% , CAS No.302935-34-8

CAS: 302935-34-8 Cat. No.: I1028895 Molecular Weight: 255.340

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C(=C1)N)SCC2=CN3C=CC=CC3=N2
• IUPAC Name: 2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)aniline
• InChIKey: LBAYFKVBSOPXGC-UHFFFAOYSA-N
• INCHI: 1S/C14H13N3S/c15-12-5-1-2-6-13(12)18-10-11-9-17-8-4-3-7-14(17)16-11/h1-9H,10,15H2
• Molecular Weight: 255.340

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Imidazopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Imidazopyridines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Imidazopyridines
• Alternative Parents: Imidazo[1,2-a]pyridines Thiophenol ethers Aniline and substituted anilines Alkylarylthioethers Pyridines and derivatives N-substituted imidazoles Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Primary amines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Imidazopyridine - Imidazo[1,2-a]pyridine - Aryl thioether - Thiophenol ether - Aniline or substituted anilines - Alkylarylthioether - Monocyclic benzene moiety - N-substituted imidazole - Pyridine - Benzenoid - Azole - Imidazole - Heteroaromatic compound - Sulfenyl compound - Thioether - Azacycle - Organopnictogen compound - Primary amine - Organosulfur compound - Organonitrogen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as imidazopyridines. These are organic polycyclic compounds containing an imidazole ring fused to a pyridine ring. Imidazole is 5-membered ring consisting of three carbon atoms, and two nitrogen centers at the 1- and 3-positions. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.
• 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: 255.340 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 255.083 Da
• Monoisotopic Mass: 255.083 Da
• Topological Polar Surface Area: 68.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 274.000
• 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