2-oxa-6-azaspiro[3.3]heptane

• ChemBase ID: 61782
• Molecular Formular: C5H9NO
• Molecular Mass: 99.13106
• Monoisotopic Mass: 99.06841391
• SMILES: C1OCC21CNC2
• Canonical SMILES: N1CC2(C1)COC2
• InChI: InChI=1S/C5H9NO/c1-5(2-6-1)3-7-4-5/h6H,1-4H2
• InChIKey: HPJALMWOZYIZGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxa-6-azaspiro[3.3]heptane
• IUPAC Traditional name: 2-oxa-6-azaspiro[3.3]heptane
• Synonyms: 2-Oxa-6-azaspiro[3.3]heptane; 2-oxa-6-azaspiro[3.3]heptane oxalate

Database IDs

• CAS Number: 1045709-32-7
• MDL Number: MFCD12407093; MFCD11976178
• PubChem SID: 162027523
• PubChem CID: 23111887

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.9423234
• LogD (pH = 7.4): -3.122591
• Log P: -0.73260725
• Molar Refractivity: 26.3884 cm^3
• Polarizability: 10.704033 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.714
• Hydrophobicity(logP): -0.301

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%
• Salt Data: (COOH)2