1-[2-(1H-imidazol-1-yl)ethyl]imidazolidine-2,4,5-trione hydrochloride

• ChemBase ID: 237736
• Molecular Formular: C8H9ClN4O3
• Molecular Mass: 244.63506
• Monoisotopic Mass: 244.03631785
• SMILES: N1(C(=O)NC(=O)C1=O)CCn1cncc1.Cl
• Canonical SMILES: O=C1NC(=O)C(=O)N1CCn1ccnc1.Cl
• InChI: InChI=1S/C8H8N4O3.ClH/c13-6-7(14)12(8(15)10-6)4-3-11-2-1-9-5-11;/h1-2,5H,3-4H2,(H,10,13,15);1H
• InChIKey: ZYQNJARRAGFCBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1H-imidazol-1-yl)ethyl]imidazolidine-2,4,5-trione hydrochloride
• IUPAC Traditional name: 1-[2-(imidazol-1-yl)ethyl]imidazolidine-2,4,5-trione hydrochloride
• Synonyms: 1-[2-(1H-imidazol-1-yl)ethyl]imidazolidine-2,4,5-trione hydrochloride

Database IDs

• MDL Number: MFCD22375252
• PubChem SID: 164293646
• PubChem CID: 71755995

CALCULATED PROPERTIES

• Acid pKa: 7.440316
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.611031
• LogD (pH = 7.4): -1.4703678
• Log P: -1.3786093
• Molar Refractivity: 48.2628 cm^3
• Polarizability: 18.307104 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 254 - 256°C
• Hydrophobicity(logP): -0.881

Product Information

• Purity: 95%