4-chloro-2-methoxy-1-methyl-1H-imidazole-5-carbaldehyde

• ChemBase ID: 269036
• Molecular Formular: C6H7ClN2O2
• Molecular Mass: 174.58498
• Monoisotopic Mass: 174.01960515
• SMILES: n1c(n(c(c1Cl)C=O)C)OC
• Canonical SMILES: COc1nc(c(n1C)C=O)Cl
• InChI: InChI=1S/C6H7ClN2O2/c1-9-4(3-10)5(7)8-6(9)11-2/h3H,1-2H3
• InChIKey: WSGJAJPTNLFNFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-methoxy-1-methyl-1H-imidazole-5-carbaldehyde
• IUPAC Traditional name: 5-chloro-2-methoxy-3-methylimidazole-4-carbaldehyde
• Synonyms: 4-chloro-2-methoxy-1-methyl-1H-imidazole-5-carbaldehyde

Database IDs

• MDL Number: MFCD18089377
• PubChem SID: 164324946
• PubChem CID: 50989274

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0617542
• LogD (pH = 7.4): 1.0617559
• Log P: 1.0617559
• Molar Refractivity: 42.1736 cm^3
• Polarizability: 15.431383 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107°C
• Hydrophobicity(logP): 1.336

Product Information

• Purity: 95%