1-[3-(1H-imidazol-1-yl)propyl]imidazolidine-2,4,5-trione hydrochloride

• ChemBase ID: 240437
• Molecular Formular: C9H11ClN4O3
• Molecular Mass: 258.66164
• Monoisotopic Mass: 258.05196791
• SMILES: N1(C(=O)NC(=O)C1=O)CCCn1cncc1.Cl
• Canonical SMILES: O=C1NC(=O)C(=O)N1CCCn1ccnc1.Cl
• InChI: InChI=1S/C9H10N4O3.ClH/c14-7-8(15)13(9(16)11-7)4-1-3-12-5-2-10-6-12;/h2,5-6H,1,3-4H2,(H,11,14,16);1H
• InChIKey: RIQCWJVKUDTEEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1H-imidazol-1-yl)propyl]imidazolidine-2,4,5-trione hydrochloride
• IUPAC Traditional name: 1-[3-(imidazol-1-yl)propyl]imidazolidine-2,4,5-trione hydrochloride
• Synonyms: 1-[3-(1H-imidazol-1-yl)propyl]imidazolidine-2,4,5-trione hydrochloride

Database IDs

• MDL Number: MFCD22392142
• PubChem SID: 164296347
• PubChem CID: 71756552

CALCULATED PROPERTIES

• Acid pKa: 7.4447455
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5521642
• LogD (pH = 7.4): -1.410145
• Log P: -1.3200434
• Molar Refractivity: 53.1282 cm^3
• Polarizability: 20.118986 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.498

Product Information

• Purity: 95%