2-[4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetic acid

• ChemBase ID: 249540
• Molecular Formular: C13H14N2O4
• Molecular Mass: 262.26126
• Monoisotopic Mass: 262.09535694
• SMILES: N1(C(=O)N(C(C1=O)C)c1ccc(cc1)C)CC(=O)O
• Canonical SMILES: CC1C(=O)N(C(=O)N1c1ccc(cc1)C)CC(=O)O
• InChI: InChI=1S/C13H14N2O4/c1-8-3-5-10(6-4-8)15-9(2)12(18)14(13(15)19)7-11(16)17/h3-6,9H,7H2,1-2H3,(H,16,17)
• InChIKey: XBLRLNUGHFWYID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655890
• PubChem SID: 164305450
• PubChem CID: 4962468

CALCULATED PROPERTIES

• Acid pKa: 3.5315955
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.74601996
• LogD (pH = 7.4): -2.1504478
• Log P: 1.2152591
• Molar Refractivity: 66.2368 cm^3
• Polarizability: 25.413567 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.789

Product Information

• Purity: 95%