1-(naphthalen-1-ylmethyl)-1H-1,3-benzodiazole-2-carbaldehyde

• ChemBase ID: 311957
• Molecular Formular: C19H14N2O
• Molecular Mass: 286.32726
• Monoisotopic Mass: 286.11061308
• SMILES: n1(c(nc2c1cccc2)C=O)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=Cc1nc2c(n1Cc1cccc3c1cccc3)cccc2
• InChI: InChI=1S/C19H14N2O/c22-13-19-20-17-10-3-4-11-18(17)21(19)12-15-8-5-7-14-6-1-2-9-16(14)15/h1-11,13H,12H2
• InChIKey: HAMQRBHRVRZUIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(naphthalen-1-ylmethyl)-1H-1,3-benzodiazole-2-carbaldehyde
• IUPAC Traditional name: 1-(naphthalen-1-ylmethyl)-1,3-benzodiazole-2-carbaldehyde
• Synonyms: 1-(1-naphthylmethyl)-1H-benzimidazole-2-carbaldehyde

Database IDs

• CAS Number: 537010-28-9
• MDL Number: MFCD05863723

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.5742965
• LogD (pH = 7.4): 4.57585
• Log P: 4.57587
• Molar Refractivity: 86.976 cm^3
• Polarizability: 35.558735 Å^3
• Polar Surface Area: 34.89 Å^2