4-(2,4-dioxoimidazolidin-1-yl)benzoic acid

• ChemBase ID: 143931
• Molecular Formular: C10H8N2O4
• Molecular Mass: 220.18152
• Monoisotopic Mass: 220.04840675
• SMILES: c1cc(ccc1C(=O)O)N1CC(=O)NC1=O
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C10H8N2O4/c13-8-5-12(10(16)11-8)7-3-1-6(2-4-7)9(14)15/h1-4H,5H2,(H,14,15)(H,11,13,16)
• InChIKey: OKHQUQUPALGCKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,4-dioxoimidazolidin-1-yl)benzoic acid
• IUPAC Traditional name: 4-(2,4-dioxoimidazolidin-1-yl)benzoic acid
• Synonyms: 4-(2,4-Dioxoimidazolidin-1-yl)benzoic acid; 4-(2,4-dioxoimidazolidin-1-yl)benzoic acid

Database IDs

• CAS Number: 938458-79-8
• MDL Number: MFCD04324141
• PubChem SID: 162238148
• PubChem CID: 28063057

CALCULATED PROPERTIES

• Acid pKa: 4.1098857
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.315427
• LogD (pH = 7.4): -3.0128849
• Log P: 0.088996954
• Molar Refractivity: 52.9766 cm^3
• Polarizability: 19.993334 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C10H8N2O4

DETAILS

Sigma Aldrich - CBR00526

Other Notes
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