5-(pentan-3-yl)imidazolidine-2,4-dione

• ChemBase ID: 176342
• Molecular Formular: C8H14N2O2
• Molecular Mass: 170.20896
• Monoisotopic Mass: 170.1055277
• SMILES: N1C(C(=O)NC1=O)C(CC)CC
• Canonical SMILES: CCC(C1NC(=O)NC1=O)CC
• InChI: InChI=1S/C8H14N2O2/c1-3-5(4-2)6-7(11)10-8(12)9-6/h5-6H,3-4H2,1-2H3,(H2,9,10,11,12)
• InChIKey: VZJBLSZIXFZMPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(pentan-3-yl)imidazolidine-2,4-dione
• IUPAC Traditional name: 5-(pentan-3-yl)imidazolidine-2,4-dione
• Synonyms: 5-(3-Amyl)hydantoin; (+/-)-5-(1-Ethylpropyl)hydantoin; (+/-)-5-(1-Ethylpropyl)-2,4-imidazolidinedione; 5-(neo-Pentyl)hydantoin

Database IDs

• CAS Number: 110072-96-3
• PubChem SID: 164232252
• PubChem CID: 11435187

CALCULATED PROPERTIES

• Acid pKa: 9.93479
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.89516056
• LogD (pH = 7.4): 0.893925
• Log P: 0.89517635
• Molar Refractivity: 43.7376 cm^3
• Polarizability: 17.197067 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Slightly Pink Solid
• Melting Point: 178-180°C