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

• ChemBase ID: 234427
• Molecular Formular: C16H14N2O4
• Molecular Mass: 298.29336
• Monoisotopic Mass: 298.09535694
• SMILES: N1(C(=O)NC(C1=O)(c1cc2c(cc1)cccc2)C)CC(=O)O
• Canonical SMILES: OC(=O)CN1C(=O)NC(C1=O)(C)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C16H14N2O4/c1-16(14(21)18(9-13(19)20)15(22)17-16)12-7-6-10-4-2-3-5-11(10)8-12/h2-8H,9H2,1H3,(H,17,22)(H,19,20)
• InChIKey: YZPODLMYRGWHGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06357398
• PubChem SID: 164290337
• PubChem CID: 3772093

CALCULATED PROPERTIES

• Acid pKa: 3.7575397
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.13310337
• LogD (pH = 7.4): -1.6713402
• Log P: 1.610111
• Molar Refractivity: 77.5488 cm^3
• Polarizability: 31.07858 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C
• Hydrophobicity(logP): 0.969

Product Information

• Purity: 95%