1,9-diazaspiro[5.5]undecan-2-one hydrochloride

• ChemBase ID: 61544
• Molecular Formular: C9H17ClN2O
• Molecular Mass: 204.69708
• Monoisotopic Mass: 204.10294085
• SMILES: C1CC2(NC(=O)C1)CCNCC2.Cl
• Canonical SMILES: O=C1CCCC2(N1)CCNCC2.Cl
• InChI: InChI=1S/C9H16N2O.ClH/c12-8-2-1-3-9(11-8)4-6-10-7-5-9;/h10H,1-7H2,(H,11,12);1H
• InChIKey: IZCHOSJMQQZACI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,9-diazaspiro[5.5]undecan-2-one hydrochloride
• IUPAC Traditional name: 1,9-diazaspiro[5.5]undecan-2-one hydrochloride
• Synonyms: 1,9-Diazaspiro[5.5]undecan-2-one hydrochloride; 1,9-Diaza-spiro[5.5]undecan-2-one hydrochloride

Database IDs

• MDL Number: MFCD09998743
• PubChem SID: 162027285
• PubChem CID: 44119109

CALCULATED PROPERTIES

• Acid pKa: 14.689257
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.7865982
• LogD (pH = 7.4): -3.0854423
• Log P: -0.5675137
• Molar Refractivity: 46.9049 cm^3
• Polarizability: 18.585028 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false