4-[(2-oxoimidazolidin-1-yl)methyl]benzoic acid

• ChemBase ID: 116999
• Molecular Formular: C11H12N2O3
• Molecular Mass: 220.22458
• Monoisotopic Mass: 220.08479225
• SMILES: C1(=O)N(Cc2ccc(C(=O)O)cc2)CCN1
• Canonical SMILES: O=C1NCCN1Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C11H12N2O3/c14-10(15)9-3-1-8(2-4-9)7-13-6-5-12-11(13)16/h1-4H,5-7H2,(H,12,16)(H,14,15)
• InChIKey: GAXZSXAVSFNKMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-oxoimidazolidin-1-yl)methyl]benzoic acid
• IUPAC Traditional name: 4-[(2-oxoimidazolidin-1-yl)methyl]benzoic acid
• Synonyms: 4-[(2-oxoimidazolidin-1-yl)methyl]benzoic acid

Database IDs

• MDL Number: MFCD09814602
• PubChem SID: 162102372
• PubChem CID: 20116386

CALCULATED PROPERTIES

• Acid pKa: 4.0651937
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.92927456
• LogD (pH = 7.4): -2.6027663
• Log P: 0.5177254
• Molar Refractivity: 57.7325 cm^3
• Polarizability: 21.683825 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.497

Product Information

• Purity: 95%