2-[4-(2-oxoimidazolidin-1-yl)phenyl]acetic acid

• ChemBase ID: 293047
• Molecular Formular: C11H12N2O3
• Molecular Mass: 220.22458
• Monoisotopic Mass: 220.08479225
• SMILES: O=C(O)Cc1ccc(N2CCNC2=O)cc1
• Canonical SMILES: OC(=O)Cc1ccc(cc1)N1CCNC1=O
• InChI: InChI=1S/C11H12N2O3/c14-10(15)7-8-1-3-9(4-2-8)13-6-5-12-11(13)16/h1-4H,5-7H2,(H,12,16)(H,14,15)
• InChIKey: SAUIBPUGJQBOSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-oxoimidazolidin-1-yl)phenyl]acetic acid
• IUPAC Traditional name: [4-(2-oxoimidazolidin-1-yl)phenyl]acetic acid
• Synonyms: 2-(4-(2-Oxoimidazolidin-1-yl)phenyl)acetic acid; [4-(2-oxo-1-imidazolidinyl)phenyl]acetic acid

Database IDs

• CAS Number: 492445-92-8
• MDL Number: MFCD05864552
• PubChem SID: 180678578
• PubChem CID: 23154768

CALCULATED PROPERTIES

• Acid pKa: 4.0932846
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9887771
• LogD (pH = 7.4): -2.6717722
• Log P: 0.43137613
• Molar Refractivity: 56.9489 cm^3
• Polarizability: 21.698677 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%