2-[4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetic acid

• ChemBase ID: 239172
• Molecular Formular: C13H14N2O4
• Molecular Mass: 262.26126
• Monoisotopic Mass: 262.09535694
• SMILES: N1(C(=O)NC(C1=O)(c1ccc(cc1)C)C)CC(=O)O
• Canonical SMILES: OC(=O)CN1C(=O)NC(C1=O)(C)c1ccc(cc1)C
• InChI: InChI=1S/C13H14N2O4/c1-8-3-5-9(6-4-8)13(2)11(18)15(7-10(16)17)12(19)14-13/h3-6H,7H2,1-2H3,(H,14,19)(H,16,17)
• InChIKey: CARNBLFRPIQROZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetic acid
• IUPAC Traditional name: [4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetic acid
• Synonyms: [4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetic acid

Database IDs

• MDL Number: MFCD06362463
• PubChem SID: 164295082
• PubChem CID: 4868348

CALCULATED PROPERTIES

• Acid pKa: 3.6242423
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.737912
• LogD (pH = 7.4): -2.2004726
• Log P: 1.1340556
• Molar Refractivity: 66.1398 cm^3
• Polarizability: 25.422506 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 208°C
• Hydrophobicity(logP): 0.294

Product Information

• Purity: 95%