4,7,13,16,21,24-hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane

• ChemBase ID: 125294
• Molecular Formular: C18H36N2O6
• Molecular Mass: 376.48824
• Monoisotopic Mass: 376.25733688
• SMILES: C1COCCN2CCOCCOCCN(CCO1)CCOCCOCC2
• Canonical SMILES: C1COCCN2CCOCCOCCN(CCO1)CCOCCOCC2
• InChI: InChI=1S/C18H36N2O6/c1-7-21-13-14-24-10-4-20-5-11-25-17-15-22-8-2-19(1)3-9-23-16-18-26-12-6-20/h1-18H2
• InChIKey: AUFVJZSDSXXFOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7,13,16,21,24-hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane
• IUPAC Systematic name: 4,7,13,16,21,24-Hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane
• IUPAC Traditional name: 2.2.2-cryptand
• Synonyms: Cryptating agent 222; 2.2.2-Cryptand; 4,7,13,16,21,24-Hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane; 4,7,13,16,21,24-六氧-1,10-二氮双环[8.8.8]二十六烷

Database IDs

• CAS Number: 23978-09-8
• EC Number: 245-962-4
• MDL Number: MFCD00005111
• Beilstein Number: 620282
• PubChem SID: 24857512; 24877646; 162219644
• PubChem CID: 72801
• Chemspider ID: 65637
• MeSH Name: Cryptating+agent+222
• Wikipedia Title: 2.2.2-Cryptand

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): -3.5996094
• LogD (pH = 7.4): -0.7594981
• Log P: -0.41608894
• Molar Refractivity: 100.3302 cm^3
• Polarizability: 39.681213 Å^3
• Polar Surface Area: 61.86 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68 - 71°C; 68-71 °C(lit.); 69-73 °C

Safety Information

• RTECS: MP4750000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; R36/37/38
• Safety Statements: 26-36; S26, S36
• GHS Pictograms: GHS exclamation mark; GHS07
• GHS Signal Word: WARNING; Warning
• GHS Hazard statements: 315, 319, 335; H315-H319-H335
• GHS Precautionary statements: 261, 305+351+338; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99.0% (T); 98%
• Grade: puriss.
• Empirical Formula (Hill Notation): C18H36N2O6

DETAILS

Sigma Aldrich - 291110

Packaging
1 g in glass bottle
250 mg in glass bottle
Cryptand used with potassium mirror to reduce a hindered distannene to a crystalline radical anion.1