2,8-diazaspiro[4.5]decan-3-one hydrochloride

• ChemBase ID: 284461
• Molecular Formular: C8H15ClN2O
• Molecular Mass: 190.6705
• Monoisotopic Mass: 190.08729079
• SMILES: N1C(=O)CC2(C1)CCNCC2.Cl
• Canonical SMILES: O=C1NCC2(C1)CCNCC2.Cl
• InChI: InChI=1S/C8H14N2O.ClH/c11-7-5-8(6-10-7)1-3-9-4-2-8;/h9H,1-6H2,(H,10,11);1H
• InChIKey: AVGHORMRUXLILI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,8-diazaspiro[4.5]decan-3-one hydrochloride
• IUPAC Traditional name: 2,8-diazaspiro[4.5]decan-3-one hydrochloride
• Synonyms: 2,8-diazaspiro[4.5]decan-3-one hydrochloride

Database IDs

• MDL Number: MFCD11520496
• PubChem SID: 180669992
• PubChem CID: 60145982

CALCULATED PROPERTIES

• Acid pKa: 14.82492
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.1965275
• LogD (pH = 7.4): -3.5083008
• Log P: -0.97657984
• Molar Refractivity: 42.3578 cm^3
• Polarizability: 16.74643 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 241 - 243°C
• Hydrophobicity(logP): -1.401

Product Information

• Purity: 95%