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

• ChemBase ID: 312138
• Molecular Formular: C13H14N2O2
• Molecular Mass: 230.26246
• Monoisotopic Mass: 230.1055277
• SMILES: n1cn(cc1)CCCOc1cc(C=O)ccc1
• Canonical SMILES: O=Cc1cccc(c1)OCCCn1cncc1
• InChI: InChI=1S/C13H14N2O2/c16-10-12-3-1-4-13(9-12)17-8-2-6-15-7-5-14-11-15/h1,3-5,7,9-11H,2,6,8H2
• InChIKey: FRGWXNAVCRFJAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09836247

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: 24.751049 Å^3
• Polar Surface Area: 44.12 Å^2