5-methyl-5-(piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase ID: 284198
• Molecular Formular: C9H15N3O2
• Molecular Mass: 197.2343
• Monoisotopic Mass: 197.11642674
• SMILES: N1C(=O)C(NC1=O)(C1CCNCC1)C
• Canonical SMILES: O=C1NC(=O)NC1(C)C1CCNCC1
• InChI: InChI=1S/C9H15N3O2/c1-9(6-2-4-10-5-3-6)7(13)11-8(14)12-9/h6,10H,2-5H2,1H3,(H2,11,12,13,14)
• InChIKey: PUMKMANHZZWGMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-5-(piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC Traditional name: 5-methyl-5-(piperidin-4-yl)imidazolidine-2,4-dione
• Synonyms: 5-methyl-5-(piperidin-4-yl)imidazolidine-2,4-dione; 5-methyl-5-piperidin-4-ylimidazolidine-2,4-dione

Database IDs

• MDL Number: MFCD19039133
• PubChem SID: 180669729
• PubChem CID: 56709706

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: -0.37
• LOG S: -1.63
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 1

JChem

• Acid pKa: 10.434871
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.9221494
• LogD (pH = 7.4): -3.2509964
• Log P: -1.2417743
• Molar Refractivity: 50.4791 cm^3
• Polarizability: 19.84267 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 243 - 245°C
• Hydrophobicity(logP): -1.041

Product Information

• Purity: 95%