1,3-dioxo-octahydroimidazolidino[1,5-a]piperazine-7-carboxamide

• ChemBase ID: 269925
• Molecular Formular: C7H10N4O3
• Molecular Mass: 198.1793
• Monoisotopic Mass: 198.0752902
• SMILES: N1C(=O)N2C(C1=O)CN(C(=O)N)CC2
• Canonical SMILES: O=C1NC(=O)N2C1CN(CC2)C(=O)N
• InChI: InChI=1S/C7H10N4O3/c8-6(13)10-1-2-11-4(3-10)5(12)9-7(11)14/h4H,1-3H2,(H2,8,13)(H,9,12,14)
• InChIKey: GVSOSBLMURPMIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dioxo-octahydroimidazolidino[1,5-a]piperazine-7-carboxamide
• IUPAC Traditional name: 1,3-dioxo-tetrahydro-2H-imidazolidino[1,5-a]piperazine-7-carboxamide
• Synonyms: 1,3-dioxo-octahydroimidazolidino[1,5-a]piperazine-5-carboxamide

Database IDs

• MDL Number: MFCD17167173
• PubChem SID: 164325835
• PubChem CID: 50989598

CALCULATED PROPERTIES

• Acid pKa: 9.576705
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2741556
• LogD (pH = 7.4): -2.2769685
• Log P: -2.2741196
• Molar Refractivity: 44.6861 cm^3
• Polarizability: 17.168938 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250 - 252°C
• Hydrophobicity(logP): -2.486

Product Information

• Purity: 95%