2-oxa-7-azaspiro[3.5]nonane; oxalic acid

• ChemBase ID: 289585
• Molecular Formular: C9H15NO5
• Molecular Mass: 217.2191
• Monoisotopic Mass: 217.09502259
• SMILES: O=C(O)C(=O)O.C1OCC21CCNCC2
• Canonical SMILES: N1CCC2(CC1)COC2.OC(=O)C(=O)O
• InChI: InChI=1S/C7H13NO.C2H2O4/c1-3-8-4-2-7(1)5-9-6-7;3-1(4)2(5)6/h8H,1-6H2;(H,3,4)(H,5,6)
• InChIKey: KFMUWBFXUTUOEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxa-7-azaspiro[3.5]nonane; oxalic acid
• IUPAC Traditional name: 2-oxa-7-azaspiro[3.5]nonane; oxalic acid
• Synonyms: 2-Oxa-7-azaspiro[3.5]nonane oxalate

Database IDs

• CAS Number: 1379811-94-5
• PubChem SID: 180675116
• PubChem CID: 70700252

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.3858712
• LogD (pH = 7.4): -2.9036021
• Log P: -0.15528487
• Molar Refractivity: 35.8984 cm^3
• Polarizability: 14.382755 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%