5,6-dimethyl-1H-1,3-benzodiazole

• ChemBase ID: 2319
• Molecular Formular: C9H10N2
• Molecular Mass: 146.1891
• Monoisotopic Mass: 146.08439833
• SMILES: Cc1cc2[nH]cnc2cc1C
• Canonical SMILES: Cc1cc2[nH]cnc2cc1C
• InChI: InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11)
• InChIKey: LJUQGASMPRMWIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-1H-1,3-benzodiazole; 5,6-dimethyl-1,3-benzodiazole
• IUPAC Traditional name: 5,6-dimethylbenzimidazole; @5,6-dimethylbenzimidazole
• Synonyms: 5,6-Dimethyl-1H-benzimidazole; 5,6-Dimethylbenzimidazole; 5,6-dimethyl-1H-benzo[d]imidazole; 5,6-Dimethylbenzimidazole; 5,6-二甲基苯并咪唑

Database IDs

• CAS Number: 582-60-5
• EC Number: 209-488-1
• MDL Number: MFCD00005603
• Beilstein Number: 116595
• Merck Index: 143236
• PubChem SID: 24893451; 160965771; 24864171; 46505064
• PubChem CID: 675

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6027565
• LogD (pH = 7.4): 2.2477627
• Log P: 2.2863467
• Molar Refractivity: 45.0509 cm^3
• Polarizability: 18.228844 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 12.725186

ALOGPS 2.1

• Log P: 1.88
• LOG S: -1.85
• Solubility (Water): 2.08e+00 g/l

PROPERTIES

Physical Property

• Melting Point: 202-205 °C; 202-205 °C(lit.); 202-206°C
• Hydrophobicity(logP): 2.35 [HANSCH,C ET AL. (1995)]

Safety Information

• Storage Condition: 0°C
• RTECS: DD8280000
• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99%; ≥99%; ≥99.0% (NT); 97%; 98%; 99+%
• Grade: purum
• Empirical Formula (Hill Notation): C9H10N2

DETAILS

MP Biomedicals - 02150938

Crystalline
Off-white to yellow crystals
Purity: 99+%

DrugBank - DB02591

Drug information: experimental

Sigma Aldrich - D147206

Packaging
25 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. D147206.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.