1-(adamantan-1-yl)imidazolidine-2,4,5-trione

• ChemBase ID: 244242
• Molecular Formular: C13H16N2O3
• Molecular Mass: 248.27774
• Monoisotopic Mass: 248.11609238
• SMILES: N1(C(=O)NC(=O)C1=O)C12CC3CC(C1)CC(C2)C3
• Canonical SMILES: O=C1NC(=O)N(C1=O)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C13H16N2O3/c16-10-11(17)15(12(18)14-10)13-4-7-1-8(5-13)3-9(2-7)6-13/h7-9H,1-6H2,(H,14,16,18)
• InChIKey: HSAMZIXLIWFURG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(adamantan-1-yl)imidazolidine-2,4,5-trione
• IUPAC Traditional name: 1-(adamantan-1-yl)imidazolidine-2,4,5-trione
• Synonyms: 1-(1-adamantyl)imidazolidine-2,4,5-trione

Database IDs

• CAS Number: 37428-73-2
• MDL Number: MFCD06380324
• PubChem SID: 164300152
• PubChem CID: 2466739

CALCULATED PROPERTIES

• Acid pKa: 7.320746
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.104967
• LogD (pH = 7.4): 0.77484655
• Log P: 1.1114051
• Molar Refractivity: 61.9391 cm^3
• Polarizability: 24.331179 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.995

Product Information

• Purity: 95%