bis(2-oxa-6-azaspiro[3.3]heptane); oxalic acid

• ChemBase ID: 61715
• Molecular Formular: C12H20N2O6
• Molecular Mass: 288.297
• Monoisotopic Mass: 288.13213637
• SMILES: C1OCC21CNC2.C(=O)(C(=O)O)O.C1OCC21CNC2
• Canonical SMILES: N1CC2(C1)COC2.N1CC2(C1)COC2.OC(=O)C(=O)O
• InChI: InChI=1S/2C5H9NO.C2H2O4/c2*1-5(2-6-1)3-7-4-5;3-1(4)2(5)6/h2*6H,1-4H2;(H,3,4)(H,5,6)
• InChIKey: RXBYDYSXIHJXNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1045709-32-7
• MDL Number: MFCD16652332; MFCD11976178
• PubChem SID: 162027456
• PubChem CID: 54594442

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.9423234
• LogD (pH = 7.4): -3.122591
• Log P: -0.73260725
• Molar Refractivity: 26.3884 cm^3
• Polarizability: 10.704033 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): -0.301

Safety Information

• European Hazard Symbols: X
• Risk Statements: 21/22-36/37/38
• Safety Statements: 26-36/37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H311-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P361-P405-P501

Product Information

• Purity: 95%; 96%
• Empirical Formula (Hill Notation): C12H20N2O6

DETAILS

Sigma Aldrich - L500496

Other Notes
Please note that Sigma-Aldrich does not collect analytical data for AldrichCPR products and that all sales are final.All AldrichCPR products, and other building blocks or screening compounds that are part of this collection, are also available as custom packaged libraries - for more details about this service or for further information on this product, please contact us at AldrichCPR@sial.com