4-chloro-1-ethyl-1H-imidazole-5-carbaldehyde

• ChemBase ID: 260473
• Molecular Formular: C6H7ClN2O
• Molecular Mass: 158.58558
• Monoisotopic Mass: 158.02469053
• SMILES: c1(c(ncn1CC)Cl)C=O
• Canonical SMILES: CCn1cnc(c1C=O)Cl
• InChI: InChI=1S/C6H7ClN2O/c1-2-9-4-8-6(7)5(9)3-10/h3-4H,2H2,1H3
• InChIKey: FMKPOSZJMVKQCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-ethyl-1H-imidazole-5-carbaldehyde
• IUPAC Traditional name: 5-chloro-3-ethylimidazole-4-carbaldehyde
• Synonyms: 4-chloro-1-ethyl-1H-imidazole-5-carbaldehyde

Database IDs

• MDL Number: MFCD12197219
• PubChem SID: 164316383
• PubChem CID: 45791598

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8912768
• LogD (pH = 7.4): 0.89197624
• Log P: 0.8919851
• Molar Refractivity: 40.9857 cm^3
• Polarizability: 14.677698 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.149

Product Information

• Purity: 95%