2-Methylbenzimidazole - ≥98% , CAS No.615-15-6

CAS: 615-15-6 Cat. No.: M110232 Formula: C₈H₈N₂ Molecular Weight: 132.16 Beilstein Registry Number: 112264 EC Number: 210-411-9

GRADE & PURITY ≥98%

Synonyms

1H-2-Methylbenzimidazol | 2-METHYL-1H-1,3-BENZODIAZOLE | 2-Methyl-1H-benzoimidazole | 2-Methylbenzimidazole, 98% | 1H-Benzimidazole, methyl- | 4-(TRIFLUOROMETHYL)PYRIDINE-3-CARBOXYLICACIDHYDRAZIDE | AB00442 | 2-METHYL-1H-1,3-BENZIMIDAZOLE | 2-methylbenzoi

Storage

Room temperature

Shipped In

Normal

Overview

· 2-Methylbenzimidazole is an important pharmacophore widely used in medicinal chemistry for the synthesis of various antibacterial and antifungal agents. · It can be used as a key precursor to synthesize substituted benzimidazo[1,2-a]quinolones. · It can be used in the synthesis of reversible solid-to-liquid phase transition coordination polymer crystals. · 2-Methylbenzimidazole also exhibits corrosion inhibition.

Specifications

Synonyms

1H-2-Methylbenzimidazol | 2-METHYL-1H-1,3-BENZODIAZOLE | 2-Methyl-1H-benzoimidazole | 2-Methylbenzimidazole, 98% | 1H-Benzimidazole, methyl- | 4-(TRIFLUOROMETHYL)PYRIDINE-3-CARBOXYLICACIDHYDRAZIDE | AB00442 | 2-METHYL-1H-1,3-BENZIMIDAZOLE | 2-methylbenzoi

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

Pubchem Sid

504752230

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504752230

Canonical Smiles

CC1=NC2=CC=CC=C2N1

IUPAC Name

2-methyl-1H-benzimidazole

InChIKey

LDZYRENCLPUXAX-UHFFFAOYSA-N

INCHI

1S/C8H8N2/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3,(H,9,10)

Isomeric SMILES

CC1=NC2=CC=CC=C2N1

WGK Germany

3

RTECS

DD9100000

Molecular Weight

132.16

Beilstein

112264

Reaxy-Rn

112264

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=112264&ln=

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: Benzenoids Imidazoles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzimidazole - Benzenoid - Heteroaromatic compound - Imidazole - Azole - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - 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

Associated Targets(Human)

CYP1A1 Tchem Cytochrome P450 1A1 (1169 Activities)

Discover Target: CYP1A1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Cyp2b1 Cytochrome P450 2B1 (145 Activities)

Discover Target: Cyp2b1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Entamoeba histolytica (2676 Activities)

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Giardia intestinalis (1290 Activities)

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Human gammaherpesvirus 4 (1538 Activities)

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Trichinella spiralis (212 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Slightly soluble in water; Slightly soluble in Ether,Alcohol
• Melt Point(°C): 175°C
• Molecular Weight: 132.160 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 132.069 Da
• Monoisotopic Mass: 132.069 Da
• Topological Polar Surface Area: 28.700 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 124.000
• 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