1-oxa-8-azaspiro[4.5]decan-3-one hydrochloride

• ChemBase ID: 293219
• Molecular Formular: C8H14ClNO2
• Molecular Mass: 191.65526
• Monoisotopic Mass: 191.07130637
• SMILES: O=C1COC2(CCNCC2)C1.Cl
• Canonical SMILES: O=C1COC2(C1)CCNCC2.Cl
• InChI: InChI=1S/C8H13NO2.ClH/c10-7-5-8(11-6-7)1-3-9-4-2-8;/h9H,1-6H2;1H
• InChIKey: FNDQRJDGTZYKAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-oxa-8-azaspiro[4.5]decan-3-one hydrochloride
• IUPAC Traditional name: 1-oxa-8-azaspiro[4.5]decan-3-one hydrochloride
• Synonyms: 1-Oxa-8-azaspiro[4.5]decan-3-one hydrochloride

Database IDs

• CAS Number: 133382-42-0
• PubChem SID: 180678750
• PubChem CID: 23356729

CALCULATED PROPERTIES

• Acid pKa: 16.6498
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.7754545
• LogD (pH = 7.4): -2.9992476
• Log P: -0.5619731
• Molar Refractivity: 40.8345 cm^3
• Polarizability: 16.31348 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%