4-(ethoxycarbonyl)-1H-imidazole-5-carboxylic acid

• ChemBase ID: 11065
• Molecular Formular: C7H8N2O4
• Molecular Mass: 184.14942
• Monoisotopic Mass: 184.04840675
• SMILES: c1(nc[nH]c1C(=O)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nc[nH]c1C(=O)O
• InChI: InChI=1S/C7H8N2O4/c1-2-13-7(12)5-4(6(10)11)8-3-9-5/h3H,2H2,1H3,(H,8,9)(H,10,11)
• InChIKey: MHQKPUKRHPFJAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(ethoxycarbonyl)-1H-imidazole-5-carboxylic acid
• IUPAC Traditional name: 5-(ethoxycarbonyl)-3H-imidazole-4-carboxylic acid
• Synonyms: 4-(Ethoxycarbonyl)-1H-imidazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD01328355; MFCD00456068
• PubChem SID: 160974372
• PubChem CID: 649109

CALCULATED PROPERTIES

• Acid pKa: 3.7404315
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7974415
• LogD (pH = 7.4): -2.6306813
• Log P: -0.20436235
• Molar Refractivity: 42.5484 cm^3
• Polarizability: 15.959459 Å^3
• Polar Surface Area: 92.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false