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

• ChemBase ID: 282964
• Molecular Formular: C11H12N2O3
• Molecular Mass: 220.22458
• Monoisotopic Mass: 220.08479225
• SMILES: N1(C(=O)NCC1)c1c(c(C(=O)O)ccc1)C
• Canonical SMILES: O=C1NCCN1c1cccc(c1C)C(=O)O
• InChI: InChI=1S/C11H12N2O3/c1-7-8(10(14)15)3-2-4-9(7)13-6-5-12-11(13)16/h2-4H,5-6H2,1H3,(H,12,16)(H,14,15)
• InChIKey: LBXZUEMSUVQWIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17258650
• PubChem SID: 180668495
• PubChem CID: 54595573

CALCULATED PROPERTIES

• Acid pKa: 3.8128328
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.72516984
• LogD (pH = 7.4): -2.29181
• Log P: 0.96463215
• Molar Refractivity: 57.9387 cm^3
• Polarizability: 21.602486 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 221 - 223°C
• Hydrophobicity(logP): 0.971

Product Information

• Purity: 95%