5-(4-hydroxybutyl)imidazolidine-2,4-dione

• ChemBase ID: 170157
• Molecular Formular: C7H12N2O3
• Molecular Mass: 172.18178
• Monoisotopic Mass: 172.08479225
• SMILES: C1(=O)NC(=O)C(N1)CCCCO
• Canonical SMILES: OCCCCC1NC(=O)NC1=O
• InChI: InChI=1S/C7H12N2O3/c10-4-2-1-3-5-6(11)9-7(12)8-5/h5,10H,1-4H2,(H2,8,9,11,12)
• InChIKey: SQKDMDCPJJTKKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-hydroxybutyl)imidazolidine-2,4-dione
• IUPAC Traditional name: 5-(4-hydroxybutyl)imidazolidine-2,4-dione
• Synonyms: 5-(4-Hydroxybutyl)-2,4-imidazolidinedione; 5-(4-Hydroxybutyl)hydantoin; NSC 16534; NSC 23788; 5-δ-Hydroxybutylhydantoin

Database IDs

• CAS Number: 5458-06-0
• PubChem SID: 164226067
• PubChem CID: 95514

CALCULATED PROPERTIES

• Acid pKa: 9.936544
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.90649086
• LogD (pH = 7.4): -0.9077214
• Log P: -0.9064751
• Molar Refractivity: 41.1947 cm^3
• Polarizability: 16.05455 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: White Crystalline Solid
• Melting Point: 152-155°C

REFERENCES

• Can. J. Res., 26B, 387 (1948)