3-methoxy-4-(4-methyl-1H-imidazol-1-yl)benzaldehyde

• ChemBase ID: 294407
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: COc1c(ccc(C=O)c1)n1cnc(C)c1
• Canonical SMILES: COc1cc(C=O)ccc1n1cnc(c1)C
• InChI: InChI=1S/C12H12N2O2/c1-9-6-14(8-13-9)11-4-3-10(7-15)5-12(11)16-2/h3-8H,1-2H3
• InChIKey: ZPKLQDKQGVSJST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-4-(4-methyl-1H-imidazol-1-yl)benzaldehyde
• IUPAC Traditional name: 3-methoxy-4-(4-methylimidazol-1-yl)benzaldehyde
• Synonyms: 3-Methoxy-4-(4-methyl-1H-imidazol-1-yl)benzaldehyde

Database IDs

• CAS Number: 870837-18-6
• MDL Number: MFCD09991722
• PubChem SID: 180679938
• PubChem CID: 27282445

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.76337975
• LogD (pH = 7.4): 1.3941011
• Log P: 1.4226116
• Molar Refractivity: 71.6451 cm^3
• Polarizability: 23.593557 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%