4,7,13,16,21,24-Hexaoxa-1,10-diazabicyclo[8.8.8]hexacosan

2,2,2-Cryptand

HCID 72801CAS 23978-09-8

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Grundinformationen

Standard-SMILES: C1COCCN2CCOCCOCCN(CCO1)CCOCCOCC2
InChIKey: AUFVJZSDSXXFOI-UHFFFAOYSA-N
Summenformel: C18H36N2O6
Durchschnittliche Molmasse: 376,5 g/mol
Monoisotopische Masse: 376,25733687

Überblick

forms ligands with metal cations; structure

Namen und Bezeichner

Bevorzugter Name: 2,2,2-Cryptand
IUPAC: 4,7,13,16,21,24-hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane
Lokaler Name: 4,7,13,16,21,24-Hexaoxa-1,10-diazabicyclo[8.8.8]hexacosan
Englischer Name: Kryptofix 222
Summenformel: C18H36N2O6
Molmasse: 376.49

Namen und Synonyme

23978-09-84,7,13,16,21,24-Hexaoxa-1,10-diazabicyclo[8.8.8]hexacosaneCryptand 222Cryptating agent 222Cryptate 222Ligand 222Cryptofix 222Kriptofix 222Kryptand 222Cryptand C 2222,2,2-CryptandCryptand-222

Weitere Namen anzeigen

2,2,2-CRYPTKRYPTOFIX(R) 222ligand222CRYPT-2,2,2

4,7,13,16,21,24-Hexaoxa-1,10-diazabicyclo(8.8.8)hexacosane18V22YHN6GNSC-264495DTXSID00178697A-(222)RefChem:508187DTXCID60101188245-962-4

Datenbank-Bezeichner

CAS: 23978-09-8
PubChem CID: 72801
DTXSID: DTXSID00178697
UNII: 18V22YHN6G
EC Number: 245-962-4
Nikkaji: J49.432A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -1
Polarare Oberfläche (TPSA): 61,9 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 8
Frei drehbare Bindungen: 0
Schwere Atome: 26
Formalladung: 0
Komplexität: 247

Experimentelle und physikochemische Eigenschaften

Chemical ClassesNitrogen Compounds -> Other Nitrogen Compounds

SpringerMaterials PropertiesChemical shift

LogP-0.1

Physical DescriptionColorless to light yellow crystals; [EMD MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: 68 · 68-71 °C(lit.)
Siedepunkt: 505.03 °C · 505.03°C (rough estimate)
Dichte: 1.1888 · 1.1888 (rough estimate)
Brechungsindex: 1.57 · 1.5700 (estimate)
storage temp.: 2 °C · Store at +2°C to +8°C.
Löslichkeit: Chloroform (Slightly), Methanol (Slightly, Heated)
Aggregatzustand: Solid
pka: 7.21 · 7.21±0.20(Predicted)
Farbe: White to Off-White
Wasserlöslichkeit: soluble
BRN: 620282 · 620282
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
SMILES: N12CCOCCOCCN(CCOCCOCC1)CCOCCOCC2
CAS Datenbank: 23978 · 23978-09-8(CAS DataBase Reference)
NIST chemische Informationen: 4 · 4,7,13,16,21,24-Hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane(23978-09-8)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information4,7,13,16,21,24-Hexaoxa-1,10-diazabicyclo8.8.8hexacosane: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazards SummaryIntraperitoneal LD50 (rat) = 110 mg/kg; Intravenous LD50 (rat) = 35 mg/kg; [RTECS] An irritant; [EMD MSDS]

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 2934 99 90
RTECS-Nr.: MP4750000
risk_code: 36/37/38-22
Toxizität: LD50 orally in Rabbit: > 300 - 2000 mg/kg
hazard_code: Xi,Xn
safety_code: 26-36-36/37/39
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2

Chemie und Industrie

Verwendung und Herstellung

UsesUsed as an analytical reagent; [EMD MSDS] Forms ligands with metal cations. [ChemIDplus]

Anwendungen

VerwendenKryptofix 222 is used in the synthesis of hybrid metal-organic salts. It is also an impurity in the preparation of Fludeoxyglucose (D232570), a D-Glucose (G595000) derivative used in the synthesis of sugar nucleotides and oligosaccharides.