1-butylimidazolidine-2,4,5-trione

• ChemBase ID: 233236
• Molecular Formular: C7H10N2O3
• Molecular Mass: 170.1659
• Monoisotopic Mass: 170.06914219
• SMILES: N1(C(=O)NC(=O)C1=O)CCCC
• Canonical SMILES: CCCCN1C(=O)NC(=O)C1=O
• InChI: InChI=1S/C7H10N2O3/c1-2-3-4-9-6(11)5(10)8-7(9)12/h2-4H2,1H3,(H,8,10,12)
• InChIKey: CQGYXJXFUKOOHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 40408-40-0
• MDL Number: MFCD04635925
• PubChem SID: 164289146
• PubChem CID: 544919

CALCULATED PROPERTIES

• Acid pKa: 7.3363733
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.33768547
• LogD (pH = 7.4): 0.015586838
• Log P: 0.3438977
• Molar Refractivity: 40.1959 cm^3
• Polarizability: 15.521837 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.013

Product Information

• Purity: 95%