ethyl 5-formyl-1H-imidazole-4-carboxylate

• ChemBase ID: 291581
• Molecular Formular: C7H8N2O3
• Molecular Mass: 168.15002
• Monoisotopic Mass: 168.05349213
• SMILES: O=C(c1c(C=O)[nH]cn1)OCC
• Canonical SMILES: CCOC(=O)c1nc[nH]c1C=O
• InChI: InChI=1S/C7H8N2O3/c1-2-12-7(11)6-5(3-10)8-4-9-6/h3-4H,2H2,1H3,(H,8,9)
• InChIKey: HYBGPMFMANAJKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-formyl-1H-imidazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-formyl-1H-imidazole-4-carboxylate
• Synonyms: Ethyl 5-formyl-1H-imidazole-4-carboxylate

Database IDs

• CAS Number: 137159-36-5
• MDL Number: MFCD14636082
• PubChem SID: 180677112
• PubChem CID: 15008996

CALCULATED PROPERTIES

• Acid pKa: 6.7752323
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.0125627555
• LogD (pH = 7.4): -0.5287197
• Log P: 0.033414505
• Molar Refractivity: 41.8762 cm^3
• Polarizability: 15.429042 Å^3
• Polar Surface Area: 72.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%