bis(6-oxa-1-azaspiro[3.3]heptane); oxalic acid

• ChemBase ID: 61783
• Molecular Formular: C12H20N2O6
• Molecular Mass: 288.297
• Monoisotopic Mass: 288.13213637
• SMILES: N1CCC21COC2.C(=O)(C(=O)O)O.N1CCC21COC2
• Canonical SMILES: C1CC2(N1)COC2.C1CC2(N1)COC2.OC(=O)C(=O)O
• InChI: InChI=1S/2C5H9NO.C2H2O4/c2*1-2-6-5(1)3-7-4-5;3-1(4)2(5)6/h2*6H,1-4H2;(H,3,4)(H,5,6)
• InChIKey: UMKDEMSXCWMHRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(6-oxa-1-azaspiro[3.3]heptane); oxalic acid
• IUPAC Traditional name: bis(6-oxa-1-azaspiro[3.3]heptane); oxalic acid
• Synonyms: 6-Oxa-1-azaspiro[3.3]heptane hemioxalate; 6-Oxa-1-azaspiro[3.3]heptane oxalate(2:1)

Database IDs

• CAS Number: 1380571-72-1
• PubChem SID: 162103475
• PubChem CID: 71299818

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.517917
• LogD (pH = 7.4): -1.9692612
• Log P: -0.5394083
• Molar Refractivity: 26.2241 cm^3
• Polarizability: 10.704033 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%