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

• ChemBase ID: 240962
• Molecular Formular: C14H16N2O5
• Molecular Mass: 292.28724
• Monoisotopic Mass: 292.10592162
• SMILES: N1(C(=O)C(NC1=O)(c1c(ccc(c1)C)OC)C)CC(=O)O
• Canonical SMILES: COc1ccc(cc1C1(C)NC(=O)N(C1=O)CC(=O)O)C
• InChI: InChI=1S/C14H16N2O5/c1-8-4-5-10(21-3)9(6-8)14(2)12(19)16(7-11(17)18)13(20)15-14/h4-6H,7H2,1-3H3,(H,15,20)(H,17,18)
• InChIKey: FJKUHMMWYRHYOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13635219
• PubChem SID: 164296872
• PubChem CID: 43247323

CALCULATED PROPERTIES

• Acid pKa: 3.614854
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9046443
• LogD (pH = 7.4): -2.3615878
• Log P: 0.97638434
• Molar Refractivity: 72.603 cm^3
• Polarizability: 27.974709 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 190°C
• Hydrophobicity(logP): 1.59

Product Information

• Purity: 95%