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

• ChemBase ID: 241226
• Molecular Formular: C14H16N2O4
• Molecular Mass: 276.28784
• Monoisotopic Mass: 276.111007
• SMILES: N1(C(=O)NC(C1=O)(c1c(cc(cc1)C)C)C)CC(=O)O
• Canonical SMILES: OC(=O)CN1C(=O)NC(C1=O)(C)c1ccc(cc1C)C
• InChI: InChI=1S/C14H16N2O4/c1-8-4-5-10(9(2)6-8)14(3)12(19)16(7-11(17)18)13(20)15-14/h4-6H,7H2,1-3H3,(H,15,20)(H,17,18)
• InChIKey: TVVCBLVNQDVOKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13635223
• PubChem SID: 164297136
• PubChem CID: 43247327

CALCULATED PROPERTIES

• Acid pKa: 3.7287142
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.123588346
• LogD (pH = 7.4): -1.6462823
• Log P: 1.647477
• Molar Refractivity: 71.181 cm^3
• Polarizability: 27.176472 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.12

Product Information

• Purity: 95%