3-(1H-imidazol-1-ylmethyl)-4-methoxybenzaldehyde hydrochloride

• ChemBase ID: 23967
• Molecular Formular: C12H13ClN2O2
• Molecular Mass: 252.69682
• Monoisotopic Mass: 252.06655535
• SMILES: c1(Cn2cncc2)c(ccc(c1)C=O)OC.Cl
• Canonical SMILES: COc1ccc(cc1Cn1cncc1)C=O.Cl
• InChI: InChI=1S/C12H12N2O2.ClH/c1-16-12-3-2-10(8-15)6-11(12)7-14-5-4-13-9-14;/h2-6,8-9H,7H2,1H3;1H
• InChIKey: QKORADKNTNYSQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-1-ylmethyl)-4-methoxybenzaldehyde hydrochloride
• IUPAC Traditional name: 3-(imidazol-1-ylmethyl)-4-methoxybenzaldehyde hydrochloride
• Synonyms: 3-Imidazol-1-ylmethyl-4-methoxy-benzaldehyde hydrochloride

Database IDs

• MDL Number: MFCD07357554
• PubChem SID: 160987274
• PubChem CID: 16192623

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.82968
• LogD (pH = 7.4): 1.2942808
• Log P: 1.357756
• Molar Refractivity: 61.5693 cm^3
• Polarizability: 22.910318 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