3-(Imidazo[1,2-a]pyridin-2-ylmethoxy)benzoic acid - ≥95% , CAS No.872108-08-2

CAS: 872108-08-2 Cat. No.: I1035003 Molecular Weight: 268.270 EC Number: 160-757-9

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC2=NC(=CN2C=C1)COC3=CC=CC(=C3)C(=O)O
• IUPAC Name: 3-(imidazo[1,2-a]pyridin-2-ylmethoxy)benzoic acid
• InChIKey: ROUKEPGFOKOYLW-UHFFFAOYSA-N
• INCHI: 1S/C15H12N2O3/c18-15(19)11-4-3-5-13(8-11)20-10-12-9-17-7-2-1-6-14(17)16-12/h1-9H,10H2,(H,18,19)
• Molecular Weight: 268.270

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 Benzoic acids Phenoxy compounds Phenol ethers Benzoyl derivatives Alkyl aryl ethers Pyridines and derivatives N-substituted imidazoles Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Imidazo[1,2-a]pyridine - Benzoic acid or derivatives - Benzoic acid - Imidazopyridine - Phenoxy compound - Benzoyl - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Pyridine - N-substituted imidazole - Azole - Heteroaromatic compound - Imidazole - Ether - Carboxylic acid - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - 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: 268.270 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 268.085 Da
• Monoisotopic Mass: 268.085 Da
• Topological Polar Surface Area: 63.800 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 350.000
• 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