hexahydro-1H-[1,3]oxazolo[3,4-a]piperazin-3-one hydrochloride

• ChemBase ID: 239273
• Molecular Formular: C6H11ClN2O2
• Molecular Mass: 178.61674
• Monoisotopic Mass: 178.05090528
• SMILES: C1(=O)N2C(CO1)CNCC2.Cl
• Canonical SMILES: O=C1OCC2N1CCNC2.Cl
• InChI: InChI=1S/C6H10N2O2.ClH/c9-6-8-2-1-7-3-5(8)4-10-6;/h5,7H,1-4H2;1H
• InChIKey: NEFDJLDMYYSLHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexahydro-1H-[1,3]oxazolo[3,4-a]piperazin-3-one hydrochloride
• IUPAC Traditional name: hexahydro-[1,3]oxazolo[3,4-a]piperazin-3-one hydrochloride
• Synonyms: hexahydro-1H-[1,3]oxazolo[3,4-a]piperazin-3-one hydrochloride

Database IDs

• MDL Number: MFCD09878828
• PubChem SID: 164295183
• PubChem CID: 42614578

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.7946622
• LogD (pH = 7.4): -1.1007891
• Log P: -0.6113313
• Molar Refractivity: 34.3395 cm^3
• Polarizability: 13.810926 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): -0.436

Product Information

• Purity: 95%