2-oxa-7-azaspiro[3.5]nonane

• ChemBase ID: 61718
• Molecular Formular: C7H13NO
• Molecular Mass: 127.18422
• Monoisotopic Mass: 127.09971404
• SMILES: C1OCC21CCNCC2
• Canonical SMILES: N1CCC2(CC1)COC2
• InChI: InChI=1S/C7H13NO/c1-3-8-4-2-7(1)5-9-6-7/h8H,1-6H2
• InChIKey: RECARUFTCUAFPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxa-7-azaspiro[3.5]nonane
• IUPAC Traditional name: 2-oxa-7-azaspiro[3.5]nonane
• Synonyms: 2-Oxa-7-azaspiro[3.5]nonane

Database IDs

• CAS Number: 241820-91-7
• MDL Number: MFCD11035888
• PubChem SID: 162027459
• PubChem CID: 21955284

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.3858712
• LogD (pH = 7.4): -2.9036021
• Log P: -0.15528487
• Molar Refractivity: 35.8984 cm^3
• Polarizability: 14.382755 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 208.4°C
• Density: 1.048
• Hydrophobicity(logP): -0.591

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 95%