2,6-diazaspiro[3.4]octan-7-one; oxalic acid

• ChemBase ID: 294798
• Molecular Formular: C8H12N2O5
• Molecular Mass: 216.19128
• Monoisotopic Mass: 216.07462149
• SMILES: O=C1CC2(CN1)CNC2.O=C(O)C(=O)O
• Canonical SMILES: OC(=O)C(=O)O.O=C1NCC2(C1)CNC2
• InChI: InChI=1S/C6H10N2O.C2H2O4/c9-5-1-6(4-8-5)2-7-3-6;3-1(4)2(5)6/h7H,1-4H2,(H,8,9);(H,3,4)(H,5,6)
• InChIKey: PRWNGIQBMCOERR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-diazaspiro[3.4]octan-7-one; oxalic acid
• IUPAC Traditional name: 2,6-diazaspiro[3.4]octan-7-one; oxalic acid
• Synonyms: 2,6-Diazaspiro[3.4]octan-7-one oxalate

Database IDs

• PubChem SID: 180680329
• PubChem CID: 72207235

CALCULATED PROPERTIES

• Acid pKa: 14.633329
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.7774158
• LogD (pH = 7.4): -4.14741
• Log P: -1.5539023
• Molar Refractivity: 32.8478 cm^3
• Polarizability: 13.075193 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%