1-methyl-4-phenyl-1H-imidazole-5-carbaldehyde

• ChemBase ID: 803976
• Molecular Formular: C11H10N2O
• Molecular Mass: 186.2099
• Monoisotopic Mass: 186.07931295
• SMILES: n1(cnc(c1C=O)c1ccccc1)C
• Canonical SMILES: O=Cc1n(C)cnc1c1ccccc1
• InChI: InChI=1S/C11H10N2O/c1-13-8-12-11(10(13)7-14)9-5-3-2-4-6-9/h2-8H,1H3
• InChIKey: HLTBNGFCRFBYPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-phenyl-1H-imidazole-5-carbaldehyde
• IUPAC Traditional name: 3-methyl-5-phenylimidazole-4-carbaldehyde
• Synonyms: 1-METHYL-4-PHENYL-1H-IMIDAZOLE-5-CARBALDEHYDE

Database IDs

• CAS Number: 158585-82-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7215807
• LogD (pH = 7.4): 1.7437396
• Log P: 1.7440311
• Molar Refractivity: 55.1352 cm^3
• Polarizability: 21.780815 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%