Zinc04135816 , CAS No.305332-23-4

CAS: 305332-23-4 Cat. No.: Z1000395 Molecular Weight: 306.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CC2=C(C3=NC4=CC=CC=C4N3C(=C2C1)NCCCO)C#N
• IUPAC Name: 16-(3-hydroxypropylamino)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
• InChIKey: ABQPIBUOVPUSRN-UHFFFAOYSA-N
• INCHI: 1S/C18H18N4O/c19-11-14-12-5-3-6-13(12)17(20-9-4-10-23)22-16-8-2-1-7-15(16)21-18(14)22/h1-2,7-8,20,23H,3-6,9-10H2
• Molecular Weight: 306.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzimidazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzimidazoles
• Alternative Parents: Imidazo[1,2-a]pyridines Secondary alkylarylamines Aminopyridines and derivatives N-substituted imidazoles Benzenoids Heteroaromatic compounds Nitriles Azacyclic compounds Alkanolamines Primary alcohols Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzimidazole - Imidazo[1,2-a]pyridine - Aminopyridine - Secondary aliphatic/aromatic amine - N-substituted imidazole - Benzenoid - Pyridine - Azole - Imidazole - Heteroaromatic compound - Alkanolamine - Azacycle - Carbonitrile - Nitrile - Secondary amine - Amine - Alcohol - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Primary alcohol - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 306.400 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 306.148 Da
• Monoisotopic Mass: 306.148 Da
• Topological Polar Surface Area: 73.400 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 475.000
• 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