4-[(4-aminophenyl)carbamoyl]-1H-imidazole-5-carboxylic acid

• ChemBase ID: 11192
• Molecular Formular: C11H10N4O3
• Molecular Mass: 246.2221
• Monoisotopic Mass: 246.0752902
• SMILES: c1(nc[nH]c1C(=O)O)C(=O)Nc1ccc(cc1)N
• Canonical SMILES: O=C(c1nc[nH]c1C(=O)O)Nc1ccc(cc1)N
• InChI: InChI=1S/C11H10N4O3/c12-6-1-3-7(4-2-6)15-10(16)8-9(11(17)18)14-5-13-8/h1-5H,12H2,(H,13,14)(H,15,16)(H,17,18)
• InChIKey: HQARDVLSJLCFBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-aminophenyl)carbamoyl]-1H-imidazole-5-carboxylic acid
• IUPAC Traditional name: 5-[(4-aminophenyl)carbamoyl]-3H-imidazole-4-carboxylic acid
• Synonyms: 5-(4-Amino-phenylcarbamoyl)-3H-imidazole-4-carboxylic acid

Database IDs

• CAS Number: 436688-52-7
• MDL Number: MFCD03043526
• PubChem SID: 160974499
• PubChem CID: 3132734

CALCULATED PROPERTIES

• Acid pKa: 3.131878
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.0184462
• LogD (pH = 7.4): -3.0931299
• Log P: -0.8127203
• Molar Refractivity: 66.0084 cm^3
• Polarizability: 23.331802 Å^3
• Polar Surface Area: 121.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false