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

CAS: 309735-96-4 Cat. No.: U1311460 分子式: C₂₂H₁₈N₄ 分子量: 338.4

グレード＆純度 ≥99%

Storage

Room temperature

Shipped In

Normal

仕様

仕様と純度

≥99%

保管条件

Room temperature

入荷

Normal

純度

≥99%

名前と識別子

カノニカル・スマイル

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

分子量

338.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Benzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 分子量: 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