methyl 2-(2,5-dioxoimidazolidin-4-yl)acetate

• ChemBase ID: 252818
• Molecular Formular: C6H8N2O4
• Molecular Mass: 172.13872
• Monoisotopic Mass: 172.04840675
• SMILES: N1C(=O)NC(C1=O)CC(=O)OC
• Canonical SMILES: COC(=O)CC1NC(=O)NC1=O
• InChI: InChI=1S/C6H8N2O4/c1-12-4(9)2-3-5(10)8-6(11)7-3/h3H,2H2,1H3,(H2,7,8,10,11)
• InChIKey: AKRQTHKSKXPEHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 63760-88-3
• MDL Number: MFCD05884945
• PubChem SID: 164308728
• PubChem CID: 5296047

CALCULATED PROPERTIES

• Acid pKa: 9.623497
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3774064
• LogD (pH = 7.4): -1.3799326
• Log P: -1.377374
• Molar Refractivity: 36.3445 cm^3
• Polarizability: 14.489739 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.383

Product Information

• Purity: 95%