2-oxa-6-azaspiro[3.4]octan-7-one

• ChemBase ID: 61792
• Molecular Formular: C6H9NO2
• Molecular Mass: 127.14116
• Monoisotopic Mass: 127.06332853
• SMILES: C1OCC21CNC(=O)C2
• Canonical SMILES: O=C1NCC2(C1)COC2
• InChI: InChI=1S/C6H9NO2/c8-5-1-6(2-7-5)3-9-4-6/h1-4H2,(H,7,8)
• InChIKey: XOEBLSZYSCOXCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxa-6-azaspiro[3.4]octan-7-one
• IUPAC Traditional name: 2-oxa-6-azaspiro[3.4]octan-7-one
• Synonyms: 2-Oxa-6-azaspiro[3.4]octan-7-one; 2-Oxa-6-azaspiro[3.4]octan-7-one

Database IDs

• CAS Number: 1207174-87-5
• MDL Number: MFCD14586414
• PubChem SID: 162027531
• PubChem CID: 53484295

CALCULATED PROPERTIES

• Acid pKa: 14.319213
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2364744
• LogD (pH = 7.4): -1.2364744
• Log P: -1.2364744
• Molar Refractivity: 31.1669 cm^3
• Polarizability: 12.2825 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%
• Empirical Formula (Hill Notation): C6H9NO2

DETAILS

Sigma Aldrich - L500119

Other Notes
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