5,6-dimethylbenzimidazole (PAMDB110135)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB110135
Identification
Name: 5,6-dimethylbenzimidazole
Description:A dimethylbenzimidazole carrying methyl substituents at positions 5 and 6.
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • DMB
  • dimethylbenzimidazole
Chemical Formula: C9H10N2
Average Molecular Weight: 146.19
Monoisotopic Molecular Weight: 146.0843983314
InChI Key: LJUQGASMPRMWIW-UHFFFAOYSA-N
InChI: InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11)
CAS number: 582-60-5
IUPAC Name:5,6-dimethyl-1H-benzimidazole
Traditional IUPAC Name: 5,6-dimethylbenzimidazole
SMILES:CC2(C(C)=CC1(=C(N=CN1)C=2))
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of chemical entities 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).
Kingdom Chemical entities
Super ClassOrganic compounds
Class Organoheterocyclic compounds
Sub ClassBenzimidazoles
Direct Parent Benzimidazoles
Alternative Parents
Substituents
  • Benzimidazole
  • Benzenoid
  • Heteroaromatic compound
  • Imidazole
  • Azole
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular Framework Aromatic heteropolycyclic compounds
External Descriptors
Physical Properties
State: Solid
Charge:0
Melting point: 205.5 °C
Experimental Properties:
PropertyValueReference
Melting Point205.5 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP1.854Not Available
Predicted Properties
PropertyValueSource
Water Solubility2.08 mg/mLALOGPS
logP1.88ALOGPS
logP2.29ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)12.73ChemAxon
pKa (Strongest Basic)6.43ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area28.68 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity45.05 m3·mol-1ChemAxon
Polarizability16.47 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations: Not Available
Reactions:
Pathways:
Spectra
Spectra:
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - GC-MSsplash10-000t-2900000000-cf01975179c82b56a747View in MoNA
GC-MSGC-MS Spectrum - GC-MS (1 TMS)splash10-0gb9-5790000000-e422b94d0cbe1bd0345eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-92df1f58e19215585f6aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0900000000-a09abdb85c0cd0766165View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000t-2900000000-7ad608a4dad05614e995View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-2f5826366923dad35341View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0900000000-685b19fc37ae77b7006bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0005-3900000000-1e116130bd866fe7fc71View in MoNA
References
References:
  • Schipp CJ, Marco-Urrea E, Kublik A, Seifert J, Adrian L (2013)Organic cofactors in the metabolism of Dehalococcoides mccartyi strains. Philosophical transactions of the Royal Society of London. Series B, Biological sciences 368, Pubmed: 23479751
Synthesis Reference: Not Available
Material Safety Data Sheet (MSDS) Download (PDF)
External Links:
ResourceLink
CAS582-60-5
ChEBI15890
ChemSpider655
DrugBankDB02591
HMDBHMDB03701
IAF126041234
KEGGC03114
MetaboLightsMTBLC15890
PubChem675