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

• ChemBase ID: 37576
• Molecular Formular: C10H10N2O3
• Molecular Mass: 206.198
• Monoisotopic Mass: 206.06914219
• SMILES: N1CCN(C1=O)c1cc(ccc1)C(=O)O
• Canonical SMILES: O=C1NCCN1c1cccc(c1)C(=O)O
• InChI: InChI=1S/C10H10N2O3/c13-9(14)7-2-1-3-8(6-7)12-5-4-11-10(12)15/h1-3,6H,4-5H2,(H,11,15)(H,13,14)
• InChIKey: REVYTXLGZSYHEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 884504-86-3
• MDL Number: MFCD05864567
• PubChem SID: 161000883
• PubChem CID: 25220577

CALCULATED PROPERTIES

• Acid pKa: 3.9102008
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1446537
• LogD (pH = 7.4): -2.7570803
• Log P: 0.45121074
• Molar Refractivity: 52.8975 cm^3
• Polarizability: 19.847137 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 317 - 319°C
• Hydrophobicity(logP): 0.772

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%