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

• ChemBase ID: 288886
• Molecular Formular: C6H6N2O3
• Molecular Mass: 154.12344
• Monoisotopic Mass: 154.03784206
• SMILES: COC(=O)c1c([nH]cn1)C=O
• Canonical SMILES: COC(=O)c1nc[nH]c1C=O
• InChI: InChI=1S/C6H6N2O3/c1-11-6(10)5-4(2-9)7-3-8-5/h2-3H,1H3,(H,7,8)
• InChIKey: LWXHPIQSFAYGAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-formyl-1H-imidazole-4-carboxylate
• IUPAC Traditional name: methyl 5-formyl-1H-imidazole-4-carboxylate
• Synonyms: Methyl 5-formyl-1H-imidazole-4-carboxylate; 5-formylimidazole-4-carboxylic acid methyl ester

Database IDs

• CAS Number: 85110-06-1
• PubChem SID: 180674417
• PubChem CID: 12791936

CALCULATED PROPERTIES

• Acid pKa: 6.7827477
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.34391075
• LogD (pH = 7.4): -0.8817068
• Log P: -0.32339343
• Molar Refractivity: 37.1276 cm^3
• Polarizability: 13.615597 Å^3
• Polar Surface Area: 72.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%