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

• ChemBase ID: 117001
• Molecular Formular: C10H10N2O3
• Molecular Mass: 206.198
• Monoisotopic Mass: 206.06914219
• SMILES: C1(=O)N(c2ccc(C(=O)O)cc2)CCN1
• Canonical SMILES: O=C1NCCN1c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C10H10N2O3/c13-9(14)7-1-3-8(4-2-7)12-6-5-11-10(12)15/h1-4H,5-6H2,(H,11,15)(H,13,14)
• InChIKey: LCRVPYNHLNDERG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 167626-55-3
• MDL Number: MFCD11505356
• PubChem SID: 162101927
• PubChem CID: 21108714

CALCULATED PROPERTIES

• Acid pKa: 4.1221666
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9413944
• LogD (pH = 7.4): -2.6336632
• Log P: 0.45121074
• Molar Refractivity: 52.8975 cm^3
• Polarizability: 19.847181 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 313 - 315°C
• Partition Coefficient: 0.363
• Hydrophobicity(logP): 0.772

Product Information

• Purity: 95%