4-[3-(1H-imidazol-1-yl)propoxy]benzaldehyde

• ChemBase ID: 312388
• Molecular Formular: C13H14N2O2
• Molecular Mass: 230.26246
• Monoisotopic Mass: 230.1055277
• SMILES: n1cn(cc1)CCCOc1ccc(C=O)cc1
• Canonical SMILES: O=Cc1ccc(cc1)OCCCn1cncc1
• InChI: InChI=1S/C13H14N2O2/c16-10-12-2-4-13(5-3-12)17-9-1-7-15-8-6-14-11-15/h2-6,8,10-11H,1,7,9H2
• InChIKey: JRHFVNNSDNOHGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(1H-imidazol-1-yl)propoxy]benzaldehyde
• IUPAC Traditional name: 4-[3-(imidazol-1-yl)propoxy]benzaldehyde
• Synonyms: 4-[3-(1H-imidazol-1-yl)propoxy]benzaldehyde

Database IDs

• CAS Number: 568594-04-7
• MDL Number: MFCD08691910

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9621586
• LogD (pH = 7.4): 1.4263346
• Log P: 1.4949635
• Molar Refractivity: 65.9111 cm^3
• Polarizability: 24.750439 Å^3
• Polar Surface Area: 44.12 Å^2