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

• ChemBase ID: 262981
• Molecular Formular: C11H12N2O3
• Molecular Mass: 220.22458
• Monoisotopic Mass: 220.08479225
• SMILES: N1(C(=O)NCC1)c1c(cc(C(=O)O)cc1)C
• Canonical SMILES: O=C1NCCN1c1ccc(cc1C)C(=O)O
• InChI: InChI=1S/C11H12N2O3/c1-7-6-8(10(14)15)2-3-9(7)13-5-4-12-11(13)16/h2-3,6H,4-5H2,1H3,(H,12,16)(H,14,15)
• InChIKey: HKGJEHJBTKZCQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11167846
• PubChem SID: 164318891
• PubChem CID: 28740433

CALCULATED PROPERTIES

• Acid pKa: 4.1249013
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.42536792
• LogD (pH = 7.4): -2.1184886
• Log P: 0.96463215
• Molar Refractivity: 57.9387 cm^3
• Polarizability: 21.601559 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 279 - 281°C
• Hydrophobicity(logP): 1.271

Product Information

• Purity: 95%