4,7-diazaspiro[2.5]octan-5-one hydrochloride

• ChemBase ID: 55742
• Molecular Formular: C6H11ClN2O
• Molecular Mass: 162.61734
• Monoisotopic Mass: 162.05599066
• SMILES: C1C2(C1)CNCC(=O)N2.Cl
• Canonical SMILES: O=C1CNCC2(N1)CC2.Cl
• InChI: InChI=1S/C6H10N2O.ClH/c9-5-3-7-4-6(8-5)1-2-6;/h7H,1-4H2,(H,8,9);1H
• InChIKey: OKXSVKBORKOQFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7-diazaspiro[2.5]octan-5-one hydrochloride
• IUPAC Traditional name: 4,7-diazaspiro[2.5]octan-5-one hydrochloride
• Synonyms: 4,7-Diazaspiro[2.5]octan-5-one hydrochloride

Database IDs

• MDL Number: MFCD19103321
• PubChem SID: 162060505
• PubChem CID: 56773727

CALCULATED PROPERTIES

• Acid pKa: 13.160381
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.8094923
• LogD (pH = 7.4): -1.3064141
• Log P: -1.0803534
• Molar Refractivity: 32.6287 cm^3
• Polarizability: 13.075193 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false