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

• ChemBase ID: 279124
• Molecular Formular: C11H10N2O
• Molecular Mass: 186.2099
• Monoisotopic Mass: 186.07931295
• SMILES: n1(c(cnc1C)C=O)c1ccccc1
• Canonical SMILES: O=Cc1cnc(n1c1ccccc1)C
• InChI: InChI=1S/C11H10N2O/c1-9-12-7-11(8-14)13(9)10-5-3-2-4-6-10/h2-8H,1H3
• InChIKey: LAFJYEDIHOJJJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-phenyl-1H-imidazole-5-carbaldehyde
• IUPAC Traditional name: 2-methyl-3-phenylimidazole-4-carbaldehyde
• Synonyms: 2-methyl-1-phenyl-1H-imidazole-5-carbaldehyde

Database IDs

• MDL Number: MFCD20233599
• PubChem SID: 164335034
• PubChem CID: 24745538

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.73320407
• LogD (pH = 7.4): 0.9789774
• Log P: 0.9834
• Molar Refractivity: 64.9086 cm^3
• Polarizability: 21.082762 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C
• Hydrophobicity(logP): 2.241

Product Information

• Purity: 95%