1-(2-methoxyethyl)imidazolidine-2,4,5-trione

• ChemBase ID: 253202
• Molecular Formular: C6H8N2O4
• Molecular Mass: 172.13872
• Monoisotopic Mass: 172.04840675
• SMILES: N1(C(=O)NC(=O)C1=O)CCOC
• Canonical SMILES: COCCN1C(=O)NC(=O)C1=O
• InChI: InChI=1S/C6H8N2O4/c1-12-3-2-8-5(10)4(9)7-6(8)11/h2-3H2,1H3,(H,7,9,11)
• InChIKey: ZNIGPCKVZUTFFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyethyl)imidazolidine-2,4,5-trione
• IUPAC Traditional name: 1-(2-methoxyethyl)imidazolidine-2,4,5-trione
• Synonyms: 1-(2-methoxyethyl)imidazolidine-2,4,5-trione

Database IDs

• CAS Number: 40411-22-1
• MDL Number: MFCD08729254
• PubChem SID: 164309112
• PubChem CID: 16227693

CALCULATED PROPERTIES

• Acid pKa: 7.3318872
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0332531
• LogD (pH = 7.4): -1.3576418
• Log P: -1.0269768
• Molar Refractivity: 37.3658 cm^3
• Polarizability: 14.489739 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.704

Product Information

• Purity: 95%