2-(5-methylfuran-2-yl)-1H-1,3-benzodiazole

• ChemBase ID: 237988
• Molecular Formular: C12H10N2O
• Molecular Mass: 198.2206
• Monoisotopic Mass: 198.07931295
• SMILES: c1(nc2c([nH]1)cccc2)c1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C12H10N2O/c1-8-6-7-11(15-8)12-13-9-4-2-3-5-10(9)14-12/h2-7H,1H3,(H,13,14)
• InChIKey: BLIMSOPINYXOID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methylfuran-2-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(5-methylfuran-2-yl)-1H-1,3-benzodiazole
• Synonyms: 2-(5-methylfuran-2-yl)-1H-1,3-benzodiazole

Database IDs

• MDL Number: MFCD01412910
• PubChem SID: 164293898
• PubChem CID: 827976

CALCULATED PROPERTIES

• Acid pKa: 10.186636
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.531803
• LogD (pH = 7.4): 2.543303
• Log P: 2.5440822
• Molar Refractivity: 67.6107 cm^3
• Polarizability: 23.597738 Å^3
• Polar Surface Area: 41.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.548

Product Information

• Purity: 95%