octahydroimidazolidino[1,5-a]piperazin-3-one hydrochloride

• ChemBase ID: 235156
• Molecular Formular: C6H12ClN3O
• Molecular Mass: 177.63198
• Monoisotopic Mass: 177.0668897
• SMILES: C1(=O)N2C(CN1)CNCC2.Cl
• Canonical SMILES: O=C1NCC2N1CCNC2.Cl
• InChI: InChI=1S/C6H11N3O.ClH/c10-6-8-4-5-3-7-1-2-9(5)6;/h5,7H,1-4H2,(H,8,10);1H
• InChIKey: UUHJQPYNZIAAOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octahydroimidazolidino[1,5-a]piperazin-3-one hydrochloride
• IUPAC Traditional name: hexahydro-1H-imidazolidino[1,5-a]piperazin-3-one hydrochloride
• Synonyms: octahydroimidazolidino[1,5-a]piperazin-1-one hydrochloride

Database IDs

• MDL Number: MFCD22196377
• PubChem SID: 164291066
• PubChem CID: 71755448

CALCULATED PROPERTIES

• Acid pKa: 14.116665
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.6615648
• LogD (pH = 7.4): -1.9398421
• Log P: -1.3404919
• Molar Refractivity: 36.2893 cm^3
• Polarizability: 14.230119 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 - 222°C
• Hydrophobicity(logP): -1.031

Product Information

• Purity: 95%