1-(1-phenylethyl)-1H-1,3-benzodiazole-2-carbaldehyde

• ChemBase ID: 16667
• Molecular Formular: C16H14N2O
• Molecular Mass: 250.29516
• Monoisotopic Mass: 250.11061308
• SMILES: n1(c2c(nc1C=O)cccc2)C(c1ccccc1)C
• Canonical SMILES: O=Cc1nc2c(n1C(c1ccccc1)C)cccc2
• InChI: InChI=1S/C16H14N2O/c1-12(13-7-3-2-4-8-13)18-15-10-6-5-9-14(15)17-16(18)11-19/h2-12H,1H3
• InChIKey: LWVGAVYKVRKLHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-phenylethyl)-1H-1,3-benzodiazole-2-carbaldehyde
• IUPAC Traditional name: 1-(1-phenylethyl)-1,3-benzodiazole-2-carbaldehyde
• Synonyms: 1-(1-phenylethyl)-1H-benzimidazole-2-carbaldehyde; 1-(1-Phenyl-ethyl)-1H-benzoimidazole-2-carbaldehyde

Database IDs

• CAS Number: 612046-98-7
• MDL Number: MFCD03130246
• PubChem SID: 160979974
• PubChem CID: 3150938

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0014815
• LogD (pH = 7.4): 4.002949
• Log P: 4.0029683
• Molar Refractivity: 74.9446 cm^3
• Polarizability: 29.800114 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false