2-ethyl-4-methyl-1H-imidazole-5-carbaldehyde

• ChemBase ID: 85746
• Molecular Formular: C7H10N2O
• Molecular Mass: 138.1671
• Monoisotopic Mass: 138.07931295
• SMILES: n1c([nH]c(c1C)C=O)CC
• Canonical SMILES: CCc1nc(c([nH]1)C=O)C
• InChI: InChI=1S/C7H10N2O/c1-3-7-8-5(2)6(4-10)9-7/h4H,3H2,1-2H3,(H,8,9)
• InChIKey: RLBMKAXUSJOVJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-4-methyl-1H-imidazole-5-carbaldehyde
• IUPAC Traditional name: 2-ethyl-5-methyl-3H-imidazole-4-carbaldehyde
• Synonyms: 2-Ethyl-4-methyl-1H-imidazole-5-carboxaldehyde; 2-ethyl-4-methyl-1H-imidazole-5-carbaldehyde

Database IDs

• CAS Number: 88634-80-4
• MDL Number: MFCD00173727
• PubChem SID: 162072862
• PubChem CID: 2795884

CALCULATED PROPERTIES

• Acid pKa: 11.700154
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.08675474
• LogD (pH = 7.4): 0.435094
• Log P: 0.44225
• Molar Refractivity: 39.1334 cm^3
• Polarizability: 14.42376 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104-105°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%