2-(1H-imidazol-2-yl)acetaldehyde

• ChemBase ID: 806726
• Molecular Formular: C5H6N2O
• Molecular Mass: 110.11394
• Monoisotopic Mass: 110.04801282
• SMILES: C(C=O)c1[nH]ccn1
• Canonical SMILES: O=CCc1ncc[nH]1
• InChI: InChI=1S/C5H6N2O/c8-4-1-5-6-2-3-7-5/h2-4H,1H2,(H,6,7)
• InChIKey: TYGUZEZZRWHAJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-2-yl)acetaldehyde
• IUPAC Traditional name: 2-(1H-imidazol-2-yl)acetaldehyde
• Synonyms: (1H-IMIDAZOL-2-YL)-ACETALDEHYDE

CALCULATED PROPERTIES

• Acid pKa: 11.784499
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0163113
• LogD (pH = 7.4): -0.32613775
• Log P: -0.28854728
• Molar Refractivity: 28.8722 cm^3
• Polarizability: 10.918384 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%