4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoic acid - ≥98% , CAS No.865169-07-9

CAS: 865169-07-9 Cat. No.: H979881 Molecular Weight: 340.3 PubChem CID: 46865048

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC2=C3C(=C4C=CC=NC4=C2N=C1)N=C(N3)C5=CC=C(C=C5)C(=O)O
• IUPAC Name: 4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoic acid
• InChIKey: KMTSPRCZFZYYKS-UHFFFAOYSA-N
• INCHI: 1S/C20H12N4O2/c25-20(26)12-7-5-11(6-8-12)19-23-17-13-3-1-9-21-15(13)16-14(18(17)24-19)4-2-10-22-16/h1-10H,(H,23,24)(H,25,26)
• Isomeric SMILES: C1=CC2=C3C(=C4C=CC=NC4=C2N=C1)N=C(N3)C5=CC=C(C=C5)C(=O)O
• PubChem CID: 46865048
• Molecular Weight: 340.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzimidazoles
      • Subclass Phenylbenzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzimidazoles
• Subclass: Phenylbenzimidazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylbenzimidazoles
• Alternative Parents: Phenanthrolines Phenylimidazoles Quinolines and derivatives Benzoic acids Benzoyl derivatives Pyridines and derivatives Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylbenzimidazole - 1,10-phenanthroline - 2-phenylimidazole - Quinoline - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Pyridine - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Imidazole - Azole - Azacycle - Carboxylic acid - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylbenzimidazoles. These are compounds containing a phenylbenzimidazole skeleton, which consists of a benzimidazole moiety where its imidazole ring is attached to a phenyl 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: 340.300 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 340.096 Da
• Monoisotopic Mass: 340.096 Da
• Topological Polar Surface Area: 91.800 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 536.000
• 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