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

• ChemBase ID: 240963
• Molecular Formular: C13H14N2O5
• Molecular Mass: 278.26066
• Monoisotopic Mass: 278.09027156
• SMILES: N1(C(=O)NC(C1=O)(c1c(OC)cccc1)C)CC(=O)O
• Canonical SMILES: COc1ccccc1C1(C)NC(=O)N(C1=O)CC(=O)O
• InChI: InChI=1S/C13H14N2O5/c1-13(8-5-3-4-6-9(8)20-2)11(18)15(7-10(16)17)12(19)14-13/h3-6H,7H2,1-2H3,(H,14,19)(H,16,17)
• InChIKey: LCJQJAGSYRSHNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13635218
• PubChem SID: 164296873
• PubChem CID: 43247322

CALCULATED PROPERTIES

• Acid pKa: 3.5188477
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5105871
• LogD (pH = 7.4): -2.9069242
• Log P: 0.46296293
• Molar Refractivity: 67.5618 cm^3
• Polarizability: 26.22503 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 1.091

Product Information

• Purity: 95%