2-methoxy-1H-imidazole-4-carbaldehyde

• ChemBase ID: 803410
• Molecular Formular: C5H6N2O2
• Molecular Mass: 126.11334
• Monoisotopic Mass: 126.04292744
• SMILES: [nH]1c(nc(c1)C=O)OC
• Canonical SMILES: COc1[nH]cc(n1)C=O
• InChI: InChI=1S/C5H6N2O2/c1-9-5-6-2-4(3-8)7-5/h2-3H,1H3,(H,6,7)
• InChIKey: ZWZYKTWCJUKRCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-1H-imidazole-4-carbaldehyde
• IUPAC Traditional name: 2-methoxy-1H-imidazole-4-carbaldehyde
• Synonyms: 2-METHOXY-1H-IMIDAZOLE-4-CARBALDEHYDE

Database IDs

• CAS Number: 54565-92-3

CALCULATED PROPERTIES

• Acid pKa: 8.285157
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7673718
• LogD (pH = 7.4): 0.7173137
• Log P: 0.7684
• Molar Refractivity: 31.1481 cm^3
• Polarizability: 11.646968 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%