2,4-dichloro-1-methyl-1H-imidazole-5-carbaldehyde

• ChemBase ID: 266566
• Molecular Formular: C5H4Cl2N2O
• Molecular Mass: 179.00406
• Monoisotopic Mass: 177.97006812
• SMILES: n1c(n(c(c1Cl)C=O)C)Cl
• Canonical SMILES: O=Cc1c(Cl)nc(n1C)Cl
• InChI: InChI=1S/C5H4Cl2N2O/c1-9-3(2-10)4(6)8-5(9)7/h2H,1H3
• InChIKey: CUOLFBAFYAPUNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16622027
• PubChem SID: 164322476
• PubChem CID: 47002741

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4491891
• LogD (pH = 7.4): 1.4491915
• Log P: 1.4491915
• Molar Refractivity: 41.263 cm^3
• Polarizability: 14.917083 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63°C
• Hydrophobicity(logP): 1.339

Product Information

• Purity: 95%