octahydroimidazolidino[1,5-a]piperazine-1,3-dione hydrochloride

• ChemBase ID: 286530
• Molecular Formular: C6H10ClN3O2
• Molecular Mass: 191.6155
• Monoisotopic Mass: 191.04615426
• SMILES: N1C(=O)N2C(C1=O)CNCC2.Cl
• Canonical SMILES: O=C1NC(=O)C2N1CCNC2.Cl
• InChI: InChI=1S/C6H9N3O2.ClH/c10-5-4-3-7-1-2-9(4)6(11)8-5;/h4,7H,1-3H2,(H,8,10,11);1H
• InChIKey: IFPINYSEWSOODE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octahydroimidazolidino[1,5-a]piperazine-1,3-dione hydrochloride
• IUPAC Traditional name: hexahydroimidazolidino[1,5-a]piperazine-1,3-dione hydrochloride
• Synonyms: octahydroimidazolidino[1,5-a]piperazine-1,3-dione hydrochloride

Database IDs

• MDL Number: MFCD22056488
• PubChem SID: 180672061
• PubChem CID: 72126129

CALCULATED PROPERTIES

• Acid pKa: 9.614795
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.3320065
• LogD (pH = 7.4): -2.652094
• Log P: -1.7657235
• Molar Refractivity: 36.4435 cm^3
• Polarizability: 14.372547 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222 - 224°C
• Hydrophobicity(logP): -1.275

Product Information

• Purity: 95%