1H-Imidazole, 4,5-dihydro-2-(2-methylphenyl)- , CAS No.57327-93-2

CAS: 57327-93-2 Cat. No.: H669063 Molecular Weight: 160.22

Synonyms

1H-Imidazole, 4,5-dihydro-2-(2-methylphenyl)- | 2-(2-methylphenyl)-4,5-dihydro-1H-imidazole | 2-o-Tolyl-4,5-dihydro-1H-imidazole | 2-(o-methylphenyl)imidazoline | DTXSID70434818 | BDBM50473176 | FT-0755070 | 4,5-dihydro-2-(2-methylphenyl)-1H-Imidazole | A

Storage

Room temperature

Specifications

Synonyms

1H-Imidazole, 4, 5-dihydro-2-(2-methylphenyl)- | 2-(2-methylphenyl)-4, 5-dihydro-1H-imidazole | 2-o-Tolyl-4, 5-dihydro-1H-imidazole | 2-(o-methylphenyl)imidazoline | DTXSID70434818 | BDBM50473176 | FT-0755070 | 4, 5-dihydro-2-(2-methylphenyl)-1H-Imidazole | A

Storage

Room temperature

Product Properties

• ALogP: 1.2

Names and Identifiers

• Canonical Smiles: CC1=CC=CC=C1C2=NCCN2
• IUPAC Name: 2-(2-methylphenyl)-4,5-dihydro-1H-imidazole
• InChIKey: ZNWOXGIEIAGCQA-UHFFFAOYSA-N
• INCHI: 1S/C10H12N2/c1-8-4-2-3-5-9(8)10-11-6-7-12-10/h2-5H,6-7H2,1H3,(H,11,12)
• Isomeric SMILES: CC1=CC=CC=C1C2=NCCN2
• Molecular Weight: 160.22
• Reaxy-Rn: 957255
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=957255&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Toluenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Toluenes
• Alternative Parents: Imidolactams Imidazolines Propargyl-type 1,3-dipolar organic compounds Carboximidamides Carboxamidines Azacyclic compounds Hydrocarbon derivatives Amines
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Toluene - Imidolactam - 2-imidazoline - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Carboxylic acid amidine - Amidine - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as toluenes. These are compounds containing a benzene ring which bears a methane 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

Associated Targets(Human)

NISCH Tclin Nischarin (1 Activities)

Discover Target: NISCH

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 160.220 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 160.1 Da
• Monoisotopic Mass: 160.1 Da
• Topological Polar Surface Area: 24.400 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 186.000
• 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