1,5-dimethyl-1H-imidazole-2-carbaldehyde

• ChemBase ID: 815421
• Molecular Formular: C6H8N2O
• Molecular Mass: 124.14052
• Monoisotopic Mass: 124.06366289
• SMILES: n1(c(ncc1C)C=O)C
• Canonical SMILES: Cn1c(C=O)ncc1C
• InChI: InChI=1S/C6H8N2O/c1-5-3-7-6(4-9)8(5)2/h3-4H,1-2H3
• InChIKey: KXTVDKIRYKCHRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dimethyl-1H-imidazole-2-carbaldehyde
• IUPAC Traditional name: 1,5-dimethylimidazole-2-carbaldehyde
• Synonyms: 1,5-dimethyl-1H-imidazole-2-carbaldehyde

Database IDs

• CAS Number: 955028-18-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.5866941
• LogD (pH = 7.4): 0.6557817
• Log P: 0.6567532
• Molar Refractivity: 35.1072 cm^3
• Polarizability: 12.589898 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%