1,4-dioxa-7-azaspiro[4.4]nonane

• ChemBase ID: 24941
• Molecular Formular: C6H11NO2
• Molecular Mass: 129.15704
• Monoisotopic Mass: 129.0789786
• SMILES: C12(OCCO1)CCNC2
• Canonical SMILES: C1NCC2(C1)OCCO2
• InChI: InChI=1S/C6H11NO2/c1-2-7-5-6(1)8-3-4-9-6/h7H,1-5H2
• InChIKey: JTOUWLZSXWMCSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dioxa-7-azaspiro[4.4]nonane
• IUPAC Traditional name: 1,4-dioxa-7-azaspiro[4.4]nonane
• Synonyms: 1,4-Dioxa-7-azaspiro[4.4]nonane; 1,4-Dioxa-7-azaspiro[4.4]nonane; 1,4-Dioxa-7-aza-spiro[4.4]nonane

Database IDs

• CAS Number: 176-33-0
• MDL Number: MFCD09833560
• PubChem SID: 160988248
• PubChem CID: 15165039

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.986301
• LogD (pH = 7.4): -1.9738761
• Log P: 0.20060879
• Molar Refractivity: 32.1394 cm^3
• Polarizability: 13.259674 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.557

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 96%
• Empirical Formula (Hill Notation): C6H11NO2

DETAILS

Sigma Aldrich - CBR00054

Other Notes
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