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

• ChemBase ID: 113092
• Molecular Formular: C11H9N3O3
• Molecular Mass: 231.20746
• Monoisotopic Mass: 231.06439116
• SMILES: c1(c(C(=O)O)[nH]cn1)C(=O)Nc1ccccc1
• Canonical SMILES: O=C(c1nc[nH]c1C(=O)O)Nc1ccccc1
• InChI: InChI=1S/C11H9N3O3/c15-10(14-7-4-2-1-3-5-7)8-9(11(16)17)13-6-12-8/h1-6H,(H,12,13)(H,14,15)(H,16,17)
• InChIKey: JRYSJLPNUUHTER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00434226
• PubChem SID: 162097794
• PubChem CID: 564859

CALCULATED PROPERTIES

• Acid pKa: 3.4007034
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.2118088
• LogD (pH = 7.4): -2.2797961
• Log P: 0.7008086
• Molar Refractivity: 61.308 cm^3
• Polarizability: 22.16808 Å^3
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.192

Product Information

• Purity: 95+%