4-methoxy-3-[(2-methyl-1H-imidazol-1-yl)methyl]benzaldehyde hydrochloride

• ChemBase ID: 16773
• Molecular Formular: C13H15ClN2O2
• Molecular Mass: 266.7234
• Monoisotopic Mass: 266.08220541
• SMILES: n1(c(ncc1)C)Cc1c(ccc(c1)C=O)OC.Cl
• Canonical SMILES: COc1ccc(cc1Cn1ccnc1C)C=O.Cl
• InChI: InChI=1S/C13H14N2O2.ClH/c1-10-14-5-6-15(10)8-12-7-11(9-16)3-4-13(12)17-2;/h3-7,9H,8H2,1-2H3;1H
• InChIKey: BCALKMWLCHJPMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-[(2-methyl-1H-imidazol-1-yl)methyl]benzaldehyde hydrochloride
• IUPAC Traditional name: 4-methoxy-3-[(2-methylimidazol-1-yl)methyl]benzaldehyde hydrochloride
• Synonyms: 4-Methoxy-3-(2-methyl-imidazol-1-ylmethyl)-benzaldehyde hydrochloride

Database IDs

• MDL Number: MFCD07357555
• PubChem SID: 160980080
• PubChem CID: 16192651

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.47294763
• LogD (pH = 7.4): 1.2504729
• Log P: 1.4808208
• Molar Refractivity: 66.01 cm^3
• Polarizability: 24.672789 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false