4-((Imidazo(1,2-a)pyridin-2-yl)methoxy)benzoic acid - ≥95% , CAS No.301860-84-4

CAS: 301860-84-4 Cat. No.: I1045989 EC Number: 998-658-5 PubChem CID: 1278630

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=C(C=C3)C(=O)O
• IUPAC Name: 4-(imidazo[1,2-a]pyridin-2-ylmethoxy)benzoic acid
• InChIKey: KUKPPSPGBJACEI-UHFFFAOYSA-N
• INCHI: 1S/C15H12N2O3/c18-15(19)11-4-6-13(7-5-11)20-10-12-9-17-8-2-1-3-14(17)16-12/h1-9H,10H2,(H,18,19)
• Isomeric SMILES: C1=CC2=NC(=CN2C=C1)COC3=CC=C(C=C3)C(=O)O
• PubChem CID: 1278630

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: Benzoic acids Imidazo[1,2-a]pyridines Phenoxy compounds Phenol ethers Benzoyl derivatives Alkyl aryl ethers Pyridines and derivatives N-substituted imidazoles Heteroaromatic compounds Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Organic oxides Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Imidazopyridine - Imidazo[1,2-a]pyridine - Benzoic acid or derivatives - Benzoic acid - Phenoxy compound - Benzoyl - Phenol ether - Alkyl aryl ether - N-substituted imidazole - Monocyclic benzene moiety - Pyridine - Benzenoid - Heteroaromatic compound - Imidazole - Azole - Ether - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen 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: 342.000
• 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