5-(1-methyl-1H-1,3-benzodiazol-2-yl)furan-2-carbaldehyde

• ChemBase ID: 311523
• Molecular Formular: C13H10N2O2
• Molecular Mass: 226.2307
• Monoisotopic Mass: 226.07422757
• SMILES: c1(nc2c(n1C)cccc2)c1oc(cc1)C=O
• Canonical SMILES: O=Cc1ccc(o1)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C13H10N2O2/c1-15-11-5-3-2-4-10(11)14-13(15)12-7-6-9(8-16)17-12/h2-8H,1H3
• InChIKey: ZDCNWNJMCTVNCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-methyl-1H-1,3-benzodiazol-2-yl)furan-2-carbaldehyde
• IUPAC Traditional name: 5-(1-methyl-1,3-benzodiazol-2-yl)furan-2-carbaldehyde
• Synonyms: 5-(1-methyl-1H-benzimidazol-2-yl)-2-furaldehyde

Database IDs

• CAS Number: 83490-13-5
• MDL Number: MFCD02236515

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1931577
• LogD (pH = 7.4): 2.2006047
• Log P: 2.2007005
• Molar Refractivity: 73.8192 cm^3
• Polarizability: 25.462635 Å^3
• Polar Surface Area: 48.03 Å^2