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

• ChemBase ID: 282655
• Molecular Formular: C11H12N2O4
• Molecular Mass: 236.22398
• Monoisotopic Mass: 236.07970687
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)O)ccc1OC
• Canonical SMILES: COc1ccc(cc1N1CCNC1=O)C(=O)O
• InChI: InChI=1S/C11H12N2O4/c1-17-9-3-2-7(10(14)15)6-8(9)13-5-4-12-11(13)16/h2-3,6H,4-5H2,1H3,(H,12,16)(H,14,15)
• InChIKey: LIPDGLVHPHKJCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18613904
• PubChem SID: 180668186
• PubChem CID: 54595451

CALCULATED PROPERTIES

• Acid pKa: 4.2138634
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0120343
• LogD (pH = 7.4): -2.7304363
• Log P: 0.2935395
• Molar Refractivity: 59.3607 cm^3
• Polarizability: 22.40188 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 246 - 248°C
• Hydrophobicity(logP): 0.401

Product Information

• Purity: 95%