3-(1H-imidazol-1-ylmethyl)-4-propoxybenzaldehyde

• ChemBase ID: 18492
• Molecular Formular: C14H16N2O2
• Molecular Mass: 244.28904
• Monoisotopic Mass: 244.12117776
• SMILES: c1(Cn2cncc2)c(ccc(c1)C=O)OCCC
• Canonical SMILES: CCCOc1ccc(cc1Cn1cncc1)C=O
• InChI: InChI=1S/C14H16N2O2/c1-2-7-18-14-4-3-12(10-17)8-13(14)9-16-6-5-15-11-16/h3-6,8,10-11H,2,7,9H2,1H3
• InChIKey: JUPHOORCJSVMHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-1-ylmethyl)-4-propoxybenzaldehyde
• IUPAC Traditional name: 3-(imidazol-1-ylmethyl)-4-propoxybenzaldehyde
• Synonyms: 3-Imidazol-1-ylmethyl-4-propoxy-benzaldehyde

Database IDs

• MDL Number: MFCD03180290
• PubChem SID: 160981799
• PubChem CID: 6483800

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7090104
• LogD (pH = 7.4): 2.1736112
• Log P: 2.2370863
• Molar Refractivity: 70.8419 cm^3
• Polarizability: 26.58969 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false