6-methyl-2-(thiophen-2-yl)-1H-1,3-benzodiazole

• ChemBase ID: 300219
• Molecular Formular: C12H10N2S
• Molecular Mass: 214.2862
• Monoisotopic Mass: 214.05646933
• SMILES: Cc1ccc2c(c1)[nH]c(n2)c1cccs1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)c1cccs1
• InChI: InChI=1S/C12H10N2S/c1-8-4-5-9-10(7-8)14-12(13-9)11-3-2-6-15-11/h2-7H,1H3,(H,13,14)
• InChIKey: QIYVOSKFSQXPCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-(thiophen-2-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-methyl-2-(thiophen-2-yl)-3H-1,3-benzodiazole
• Synonyms: 6-Methyl-2-(2-thienyl)benzimidazole

Database IDs

• MDL Number: MFCD14618840

CALCULATED PROPERTIES

• Acid pKa: 10.952662
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5105217
• LogD (pH = 7.4): 3.5738597
• Log P: 3.5748436
• Molar Refractivity: 72.0012 cm^3
• Polarizability: 25.387291 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%