2-phenyl-octahydroimidazolidino[1,5-a]piperazine-1,3-dione

• ChemBase ID: 236124
• Molecular Formular: C12H13N3O2
• Molecular Mass: 231.25052
• Monoisotopic Mass: 231.10077667
• SMILES: N1(C(=O)N2C(C1=O)CNCC2)c1ccccc1
• Canonical SMILES: O=C1N2CCNCC2C(=O)N1c1ccccc1
• InChI: InChI=1S/C12H13N3O2/c16-11-10-8-13-6-7-14(10)12(17)15(11)9-4-2-1-3-5-9/h1-5,10,13H,6-8H2
• InChIKey: QSFSLCNQGIEPTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22196518
• PubChem SID: 164292034
• PubChem CID: 71755644

CALCULATED PROPERTIES

• Acid pKa: 12.6622925
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4499202
• LogD (pH = 7.4): -0.76661015
• Log P: 0.33111805
• Molar Refractivity: 61.1178 cm^3
• Polarizability: 23.86164 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.185

Product Information

• Purity: 95%