4-[(3-methyl-2,4,5-trioxoimidazolidin-1-yl)methyl]benzoic acid

• ChemBase ID: 250989
• Molecular Formular: C12H10N2O5
• Molecular Mass: 262.2182
• Monoisotopic Mass: 262.05897143
• SMILES: N1(C(=O)N(C(=O)C1=O)C)Cc1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)CN1C(=O)N(C(=O)C1=O)C
• InChI: InChI=1S/C12H10N2O5/c1-13-9(15)10(16)14(12(13)19)6-7-2-4-8(5-3-7)11(17)18/h2-5H,6H2,1H3,(H,17,18)
• InChIKey: YBKZSQXAULGMMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-methyl-2,4,5-trioxoimidazolidin-1-yl)methyl]benzoic acid
• IUPAC Traditional name: 4-[(3-methyl-2,4,5-trioxoimidazolidin-1-yl)methyl]benzoic acid
• Synonyms: 4-[(3-methyl-2,4,5-trioxoimidazolidin-1-yl)methyl]benzoic acid

Database IDs

• MDL Number: MFCD09040337
• PubChem SID: 164306899
• PubChem CID: 16226833

CALCULATED PROPERTIES

• Acid pKa: 4.0651355
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.82132435
• LogD (pH = 7.4): -2.494796
• Log P: 0.62573075
• Molar Refractivity: 63.0878 cm^3
• Polarizability: 23.79334 Å^3
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.66

Product Information

• Purity: 95%