1-cyclopropylimidazolidine-2,4,5-trione

• ChemBase ID: 250209
• Molecular Formular: C6H6N2O3
• Molecular Mass: 154.12344
• Monoisotopic Mass: 154.03784206
• SMILES: N1(C(=O)NC(=O)C1=O)C1CC1
• Canonical SMILES: O=C1NC(=O)C(=O)N1C1CC1
• InChI: InChI=1S/C6H6N2O3/c9-4-5(10)8(3-1-2-3)6(11)7-4/h3H,1-2H2,(H,7,9,11)
• InChIKey: BYTBKDLRJZNFLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropylimidazolidine-2,4,5-trione
• IUPAC Traditional name: 1-cyclopropylimidazolidine-2,4,5-trione
• Synonyms: 1-cyclopropylimidazolidine-2,4,5-trione

Database IDs

• CAS Number: 40408-46-6
• MDL Number: MFCD07346309
• PubChem SID: 164306119
• PubChem CID: 7130803

CALCULATED PROPERTIES

• Acid pKa: 7.328593
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5207605
• LogD (pH = 7.4): -0.8468376
• Log P: -0.5144368
• Molar Refractivity: 33.5335 cm^3
• Polarizability: 13.021752 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): -0.31

Product Information

• Purity: 95%