2-(furan-3-yl)-1H-1,3-benzodiazole

• ChemBase ID: 265744
• Molecular Formular: C11H8N2O
• Molecular Mass: 184.19402
• Monoisotopic Mass: 184.06366289
• SMILES: c1(nc2c([nH]1)cccc2)c1cocc1
• Canonical SMILES: c1occ(c1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C11H8N2O/c1-2-4-10-9(3-1)12-11(13-10)8-5-6-14-7-8/h1-7H,(H,12,13)
• InChIKey: KWLRSTOWOUHFQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01014196
• PubChem SID: 164321654
• PubChem CID: 323391

CALCULATED PROPERTIES

• Acid pKa: 11.097341
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.343561
• LogD (pH = 7.4): 2.4233155
• Log P: 2.4245198
• Molar Refractivity: 62.5835 cm^3
• Polarizability: 21.824396 Å^3
• Polar Surface Area: 41.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.839

Product Information

• Purity: 95%