4-(3-methyl-2-oxoimidazolidin-1-yl)benzoic acid

• ChemBase ID: 117002
• Molecular Formular: C11H12N2O3
• Molecular Mass: 220.22458
• Monoisotopic Mass: 220.08479225
• SMILES: C1(=O)N(CCN1C)c1ccc(C(=O)O)cc1
• Canonical SMILES: CN1CCN(C1=O)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C11H12N2O3/c1-12-6-7-13(11(12)16)9-4-2-8(3-5-9)10(14)15/h2-5H,6-7H2,1H3,(H,14,15)
• InChIKey: YUFVAODJXAAQBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methyl-2-oxoimidazolidin-1-yl)benzoic acid
• IUPAC Traditional name: 4-(3-methyl-2-oxoimidazolidin-1-yl)benzoic acid
• Synonyms: 4-(3-methyl-2-oxoimidazolidin-1-yl)benzoic acid

Database IDs

• MDL Number: MFCD21091968
• PubChem SID: 162101990
• PubChem CID: 52903760

CALCULATED PROPERTIES

• Acid pKa: 4.1216507
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.71821004
• LogD (pH = 7.4): -2.4103174
• Log P: 0.6748868
• Molar Refractivity: 57.7942 cm^3
• Polarizability: 21.674202 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.56

Product Information

• Purity: 95%