6-oxa-1-azaspiro[3.3]heptane

• ChemBase ID: 136399
• Molecular Formular: C5H9NO
• Molecular Mass: 99.13106
• Monoisotopic Mass: 99.06841391
• SMILES: C1CNC21COC2
• Canonical SMILES: C1CC2(N1)COC2
• InChI: InChI=1S/C5H9NO/c1-2-6-5(1)3-7-4-5/h6H,1-4H2
• InChIKey: BCIIWQHRWPXARK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxa-1-azaspiro[3.3]heptane
• IUPAC Traditional name: 6-oxa-1-azaspiro[3.3]heptane
• Synonyms: 6-Oxa-1-azaspiro[3.3]heptane

Database IDs

• CAS Number: 1046153-00-7
• MDL Number: MFCD13180595
• PubChem SID: 162230669
• PubChem CID: 54759146

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.517917
• LogD (pH = 7.4): -1.9692612
• Log P: -0.5394083
• Molar Refractivity: 26.2241 cm^3
• Polarizability: 10.704033 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 23-26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C5H9NO

DETAILS

Sigma Aldrich - L500542

Other Notes
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