bis(1-oxa-6-azaspiro[3.5]nonane); oxalic acid

• ChemBase ID: 294799
• Molecular Formular: C16H28N2O6
• Molecular Mass: 344.40332
• Monoisotopic Mass: 344.19473663
• SMILES: O=C(O)C(=O)O.O1CCC21CNCCC2.O1CCC21CNCCC2
• Canonical SMILES: C1CCC2(CN1)CCO2.C1CCC2(CN1)CCO2.OC(=O)C(=O)O
• InChI: InChI=1S/2C7H13NO.C2H2O4/c2*1-2-7(3-5-9-7)6-8-4-1;3-1(4)2(5)6/h2*8H,1-6H2;(H,3,4)(H,5,6)
• InChIKey: BKJYYZARMVJURT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(1-oxa-6-azaspiro[3.5]nonane); oxalic acid
• IUPAC Traditional name: bis(1-oxa-6-azaspiro[3.5]nonane); oxalic acid
• Synonyms: 1-Oxa-6-azaspiro[3.5]nonane oxalate(2:1)

Database IDs

• PubChem SID: 180680330
• PubChem CID: 72207236

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.1614594
• LogD (pH = 7.4): -2.242289
• Log P: 0.037914068
• Molar Refractivity: 35.7341 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+%