2-Methyl-5-methoxybenzimidazole - ≥95% , CAS No.4887-81-4

CAS: 4887-81-4 Cat. No.: M184744 Peso molecular: 162.2 Número EC: 851-002-0

GRADE & PURITY ≥95%

Synonyms

PS-3417 | 2-Methyl-5-methoxybenzimidazole | SR-01000391519-1 | 5-Methoxy-2-methyl-1H-benzimidazole | SCHEMBL1286065 | 5-methoxy-2-methyl-1H-benzo[d]imidazole | 6-methoxy-2-methyl-1H-benzimidazole | FT-0612975 | KNQUHMCADKEUNP-UHFFFAOYSA-N | SR-01000391519

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

PS-3417 | 2-Methyl-5-methoxybenzimidazole | SR-01000391519-1 | 5-Methoxy-2-methyl-1H-benzimidazole | SCHEMBL1286065 | 5-methoxy-2-methyl-1H-benzo[d]imidazole | 6-methoxy-2-methyl-1H-benzimidazole | FT-0612975 | KNQUHMCADKEUNP-UHFFFAOYSA-N | SR-01000391519

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC1=NC2=C(N1)C=C(C=C2)OC
• IUPAC Name: 6-methoxy-2-methyl-1H-benzimidazole
• InChIKey: KNQUHMCADKEUNP-UHFFFAOYSA-N
• INCHI: 1S/C9H10N2O/c1-6-10-8-4-3-7(12-2)5-9(8)11-6/h3-5H,1-2H3,(H,10,11)
• Isómeros SMILES: CC1=NC2=C(N1)C=C(C=C2)OC
• Peso molecular: 162.2
• Reaxy-Rn: 776139
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=776139&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzimidazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzimidazoles
• Alternative Parents: Anisoles Alkyl aryl ethers Imidazoles Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzimidazole - Anisole - Phenol ether - Alkyl aryl ether - Benzenoid - Azole - Imidazole - Heteroaromatic compound - Ether - Azacycle - Organonitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Descripción: 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

Objetivos asociados (no humanos)

Pseudomonas aeruginosa (123386 Activities)

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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 162.190 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 162.079 Da
• Monoisotopic Mass: 162.079 Da
• Topological Polar Surface Area: 37.900 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 163.000
• 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

Referencias

1. Liqing Xie, Huiting Liu, Shuaiyuan Han, Baohua Yue, Liuming Yan.  (2013)  Hydrogen Bond and Proton Transport in Acid–Base Complexes and Amphoteric Molecules by Density Functional Theory Calculations and 1H and 31P Nuclear Magnetic Resonance Spectroscopy.  JOURNAL OF PHYSICAL CHEMISTRY B,      [PMID:24266683] [10.1021/jp4094386]