1,9-diazaspiro[5.5]undec-3-en-2-one hydrochloride

• ChemBase ID: 61541
• Molecular Formular: C9H15ClN2O
• Molecular Mass: 202.6812
• Monoisotopic Mass: 202.08729079
• SMILES: C1CC2(CCN1)NC(=O)C=CC2.Cl
• Canonical SMILES: O=C1C=CCC2(N1)CCNCC2.Cl
• InChI: InChI=1S/C9H14N2O.ClH/c12-8-2-1-3-9(11-8)4-6-10-7-5-9;/h1-2,10H,3-7H2,(H,11,12);1H
• InChIKey: QQQPBSKNPJHCOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,9-diazaspiro[5.5]undec-3-en-2-one hydrochloride
• IUPAC Traditional name: 1,9-diazaspiro[5.5]undec-3-en-2-one hydrochloride
• Synonyms: 1,9-Diazaspiro[5.5]undec-3-en-2-one hydrochloride

Database IDs

• MDL Number: MFCD09998741
• PubChem SID: 162027282
• PubChem CID: 44119107

CALCULATED PROPERTIES

• Acid pKa: 14.636885
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.7888758
• LogD (pH = 7.4): -3.0868478
• Log P: -0.5696902
• Molar Refractivity: 47.9982 cm^3
• Polarizability: 18.342188 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Hygroscopic/Store under Argon
• TSCA Listed: false