3-benzyl-1-oxa-8-azaspiro[4.5]decane hydrochloride

• ChemBase ID: 53710
• Molecular Formular: C15H22ClNO
• Molecular Mass: 267.79428
• Monoisotopic Mass: 267.13899201
• SMILES: C12(OCC(C1)Cc1ccccc1)CCNCC2.Cl
• Canonical SMILES: N1CCC2(CC1)OCC(C2)Cc1ccccc1.Cl
• InChI: InChI=1S/C15H21NO.ClH/c1-2-4-13(5-3-1)10-14-11-15(17-12-14)6-8-16-9-7-15;/h1-5,14,16H,6-12H2;1H
• InChIKey: QCYCTVCNBHHPKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-1-oxa-8-azaspiro[4.5]decane hydrochloride
• IUPAC Traditional name: 3-benzyl-1-oxa-8-azaspiro[4.5]decane hydrochloride
• Synonyms: 3-Benzyl-1-oxa-8-azaspiro[4.5]decane hydrochloride

Database IDs

• MDL Number: MFCD18157644
• PubChem SID: 162058473
• PubChem CID: 53396351

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1780397
• LogD (pH = 7.4): -0.47948432
• Log P: 2.0412192
• Molar Refractivity: 69.7671 cm^3
• Polarizability: 27.607662 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161 °C; 159-161°C

Safety Information

• Storage Condition: Store under N2
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%