2-oxa-5-azaspiro[3.4]octane; oxalic acid

• ChemBase ID: 299824
• Molecular Formular: C8H13NO5
• Molecular Mass: 203.19252
• Monoisotopic Mass: 203.07937252
• SMILES: C(=O)(C(=O)O)O.C1OCC21NCCC2
• Canonical SMILES: C1CNC2(C1)COC2.OC(=O)C(=O)O
• InChI: InChI=1S/C6H11NO.C2H2O4/c1-2-6(7-3-1)4-8-5-6;3-1(4)2(5)6/h7H,1-5H2;(H,3,4)(H,5,6)
• InChIKey: JFOZNINEJYPQQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxa-5-azaspiro[3.4]octane; oxalic acid
• IUPAC Traditional name: 2-oxa-5-azaspiro[3.4]octane; oxalic acid
• Synonyms: 2-Oxa-5-azaspiro[3.4]octane oxalate

Database IDs

• MDL Number: MFCD18325162
• PubChem SID: 180685355
• PubChem CID: 72207353

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.1953063
• LogD (pH = 7.4): -2.1020277
• Log P: -0.022045674
• Molar Refractivity: 30.8687 cm^3
• Polarizability: 12.542403 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• Risk Statements: 21/22
• Safety Statements: 24/25
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H311
• GHS Precautionary statements: P280-P301+P310-P361-P302+P352-P405-P501A

Product Information

• Purity: 96%