1-ethyl-1H-imidazole-5-carbaldehyde

• ChemBase ID: 144148
• Molecular Formular: C6H8N2O
• Molecular Mass: 124.14052
• Monoisotopic Mass: 124.06366289
• SMILES: CCn1cncc1C=O
• Canonical SMILES: O=Cc1cncn1CC
• InChI: InChI=1S/C6H8N2O/c1-2-8-5-7-3-6(8)4-9/h3-5H,2H2,1H3
• InChIKey: VHWIECSRYTXFHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 842972-42-3
• MDL Number: MFCD07186428
• PubChem SID: 162238365
• PubChem CID: 3159672

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.066405565
• LogD (pH = 7.4): 0.06551107
• Log P: 0.067763284
• Molar Refractivity: 35.1196 cm^3
• Polarizability: 12.660555 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C6H8N2O

DETAILS

Sigma Aldrich - CBR00006

Other Notes
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Legal Information
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