4-(1,3-benzodioxol-5-yl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine , CAS No.4875-51-8

CAS: 4875-51-8 Cat. No.: B1056626 Molecular Weight: 243.27 PubChem CID: 256468

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CNC(C2=C1NC=N2)C3=CC4=C(C=C3)OCO4
• IUPAC Name: 4-(1,3-benzodioxol-5-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine
• InChIKey: UIXFLQKJUPTGRF-UHFFFAOYSA-N
• INCHI: 1S/C13H13N3O2/c1-2-10-11(18-7-17-10)5-8(1)12-13-9(3-4-14-12)15-6-16-13/h1-2,5-6,12,14H,3-4,7H2,(H,15,16)
• Isomeric SMILES: C1CNC(C2=C1NC=N2)C3=CC4=C(C=C3)OCO4
• PubChem CID: 256468
• Molecular Weight: 243.27

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: Imidazopiperidines Benzodioxoles Aralkylamines Benzenoids Imidazoles Heteroaromatic compounds Oxacyclic compounds Dialkylamines Azacyclic compounds Acetals Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Imidazopyridine - Imidazopiperidine - Benzodioxole - Aralkylamine - Benzenoid - Heteroaromatic compound - Imidazole - Azole - Oxacycle - Azacycle - Secondary amine - Secondary aliphatic amine - Acetal - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Amine - 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: 243.260 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 243.101 Da
• Monoisotopic Mass: 243.101 Da
• Topological Polar Surface Area: 59.200 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 315.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1