Usp22-IN-1 - ≥99% , CAS No.309735-96-4

CAS: 309735-96-4 Cat. No.: U1311460 Formula: C₂₂H₁₈N₄ Peso molecolare: 338.4

GRADE & PURITY ≥99%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifiche e purezza

≥99%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥99%

Nomi e identificatori

• Sorrisi canonici: C1CCC2=C(N3C4=CC=CC=C4N=C3C(=C2C1)C#N)NC5=CC=CC=C5
• IUPAC Name: 11-anilino-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile
• InChIKey: MAWNMDSAHSUPFA-UHFFFAOYSA-N
• INCHI: 1S/C22H18N4/c23-14-18-16-10-4-5-11-17(16)21(24-15-8-2-1-3-9-15)26-20-13-7-6-12-19(20)25-22(18)26/h1-3,6-9,12-13,24H,4-5,10-11H2
• Peso molecolare: 338.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Benzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Benzimidazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzimidazoles
• Alternative Parents: Imidazo[1,2-a]pyridines Aniline and substituted anilines Aminopyridines and derivatives N-substituted imidazoles Heteroaromatic compounds Secondary amines Nitriles Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Imidazo[1,2-a]pyridine - Benzimidazole - Aniline or substituted anilines - Aminopyridine - Monocyclic benzene moiety - Benzenoid - Pyridine - N-substituted imidazole - Azole - Heteroaromatic compound - Imidazole - Azacycle - Secondary amine - Carbonitrile - Nitrile - Amine - Hydrocarbon derivative - Organic nitrogen compound - Organonitrogen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 338.400 g/mol
• XLogP3: 6.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 338.153 Da
• Monoisotopic Mass: 338.153 Da
• Topological Polar Surface Area: 53.100 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 548.000
• 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