3-[(2-ethyl-1H-imidazol-1-yl)methyl]-4-methoxybenzaldehyde hydrochloride

• ChemBase ID: 23968
• Molecular Formular: C14H17ClN2O2
• Molecular Mass: 280.74998
• Monoisotopic Mass: 280.09785547
• SMILES: c1(c(ccc(c1)C=O)OC)Cn1c(ncc1)CC.Cl
• Canonical SMILES: COc1ccc(cc1Cn1ccnc1CC)C=O.Cl
• InChI: InChI=1S/C14H16N2O2.ClH/c1-3-14-15-6-7-16(14)9-12-8-11(10-17)4-5-13(12)18-2;/h4-8,10H,3,9H2,1-2H3;1H
• InChIKey: OFRHTYRFNSXCLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-ethyl-1H-imidazol-1-yl)methyl]-4-methoxybenzaldehyde hydrochloride
• IUPAC Traditional name: 3-[(2-ethylimidazol-1-yl)methyl]-4-methoxybenzaldehyde hydrochloride
• Synonyms: 3-(2-Ethyl-imidazol-1-ylmethyl)-4-methoxy-benzaldehyde hydrochloride

Database IDs

• MDL Number: MFCD09759139
• PubChem SID: 160987275
• PubChem CID: 16192920

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1932024
• LogD (pH = 7.4): 1.9958972
• Log P: 2.1813567
• Molar Refractivity: 70.6369 cm^3
• Polarizability: 26.512274 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false