methyl 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate

• ChemBase ID: 235205
• Molecular Formular: C10H16N2O4
• Molecular Mass: 228.24504
• Monoisotopic Mass: 228.111007
• SMILES: N1(C(=O)NC(C1=O)(C)C)CCCC(=O)OC
• Canonical SMILES: COC(=O)CCCN1C(=O)NC(C1=O)(C)C
• InChI: InChI=1S/C10H16N2O4/c1-10(2)8(14)12(9(15)11-10)6-4-5-7(13)16-3/h4-6H2,1-3H3,(H,11,15)
• InChIKey: LIIAMLQGFDRNEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate
• IUPAC Traditional name: methyl 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate
• Synonyms: methyl 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate

Database IDs

• MDL Number: MFCD12166029
• PubChem SID: 164291115
• PubChem CID: 43215732

CALCULATED PROPERTIES

• Acid pKa: 11.589687
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.07546332
• LogD (pH = 7.4): -0.075490706
• Log P: -0.07546297
• Molar Refractivity: 55.4581 cm^3
• Polarizability: 21.729624 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60 - 62°C
• Hydrophobicity(logP): 0.569

Product Information

• Purity: 95%