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

• ChemBase ID: 292248
• Molecular Formular: C16H28N2O6
• Molecular Mass: 344.40332
• Monoisotopic Mass: 344.19473663
• SMILES: O=C(O)C(=O)O.C1OCC21CCNCC2.C1OCC21CCNCC2
• Canonical SMILES: N1CCC2(CC1)COC2.N1CCC2(CC1)COC2.OC(=O)C(=O)O
• InChI: InChI=1S/2C7H13NO.C2H2O4/c2*1-3-8-4-2-7(1)5-9-6-7;3-1(4)2(5)6/h2*8H,1-6H2;(H,3,4)(H,5,6)
• InChIKey: WWVUFRRXXSVWBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2-oxa-7-azaspiro[3.5]nonane); oxalic acid
• IUPAC Traditional name: bis(2-oxa-7-azaspiro[3.5]nonane); oxalic acid
• Synonyms: 2-Oxa-7-azaspiro[3.5]nonane oxalate(2:1); 2-Oxa-7-azaspiro[3.5]nonane hemioxalate

Database IDs

• CAS Number: 1429056-28-9
• MDL Number: MFCD11035888; MFCD22422281
• PubChem SID: 180677779
• PubChem CID: 71463619

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

Physical Property

• Melting Point: 208°C
• Density: 1.048

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: 95+%; 97%