5,5-dipropylimidazolidine-2,4-dione

• ChemBase ID: 230920
• Molecular Formular: C9H16N2O2
• Molecular Mass: 184.23554
• Monoisotopic Mass: 184.12117776
• SMILES: N1C(=O)NC(C1=O)(CCC)CCC
• Canonical SMILES: CCCC1(CCC)NC(=O)NC1=O
• InChI: InChI=1S/C9H16N2O2/c1-3-5-9(6-4-2)7(12)10-8(13)11-9/h3-6H2,1-2H3,(H2,10,11,12,13)
• InChIKey: TVKULRRHIFBSPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5-dipropylimidazolidine-2,4-dione
• IUPAC Traditional name: 5,5-dipropylimidazolidine-2,4-dione
• Synonyms: 5,5-Dipropyl-imidazolidine-2,4-dione

Database IDs

• CAS Number: 36033-33-7
• MDL Number: MFCD03951076
• PubChem SID: 164286830
• PubChem CID: 234754

CALCULATED PROPERTIES

• Acid pKa: 10.193731
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.485483
• LogD (pH = 7.4): 1.484802
• Log P: 1.4854918
• Molar Refractivity: 48.5033 cm^3
• Polarizability: 19.027044 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 207°C
• Hydrophobicity(logP): 1.463

Product Information

• Purity: 95%