1,4,7,10,13-Pentaoxa-16-azacyclooctadecan

1,4,7,10,13-Pentaoxa-16-azacyclooctadecane

HCID 118578

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Grundinformationen

CAS: 33941-15-0
Standard-SMILES: C1COCCOCCOCCOCCOCCN1
InChIKey: NBXKUSNBCPPKRA-UHFFFAOYSA-N
Summenformel: C12H25NO5
Durchschnittliche Molmasse: 263,33 g/mol
Monoisotopische Masse: 263,1732729

Namen und Bezeichner

Bevorzugter Name: 1,4,7,10,13-Pentaoxa-16-azacyclooctadecane
IUPAC: 1,4,7,10,13-pentaoxa-16-azacyclooctadecane
Lokaler Name: 1,4,7,10,13-Pentaoxa-16-azacyclooctadecan
Englischer Name: 1,4,7,10,13-Pentaoxa-16-azacyclooctadecane
Summenformel: C12H25NO5
Molmasse: 263.33

Namen und Synonyme

1,4,7,10,13-Pentaoxa-16-azacyclooctadecane33941-15-01-Aza-18-crown-6aza-18-crown-6EINECS 251-751-8DTXSID80187560A crown etherAza18crown6RefChem:415812DTXCID401100511,4,7,10,13Pentaoxa16azacyclooctadecane251-751-8

Weitere Namen anzeigen

Aza-18-crown-6,98%1-Aza-18-crown-6, ≥98%1-Aza-18-crown 6-Ether >1-Aza-18-crown-6 >=98.0% (NT)PENTAOXA-16-AZACYCLOOCTADECANE4,7,10,13,16-Pentaoxa-1-azacyclooctadecane

1-Aza-18-crown 6-EtherMFCD00075466SCHEMBL897208AKOS001579697AB899141-Aza-18-crown-6, >=98.0% (NT)H-D-SER(TBU)-OMEHCLAMY18436

Datenbank-Bezeichner

CAS: 33941-15-0
PubChem CID: 118578
DTXSID: DTXSID80187560
ChEMBL: CHEMBL1812802
UNII: YB36BH3ZDP
EC Number: 251-751-8
Nikkaji: J287.830E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -1,5
Polarare Oberfläche (TPSA): 58,2 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 6
Frei drehbare Bindungen: 0
Schwere Atome: 18
Formalladung: 0
Komplexität: 155

Experimentelle und physikochemische Eigenschaften

Chemical ClassesNitrogen Compounds -> Other Nitrogen Compounds

Physical DescriptionSlightly yellow mass; Hygroscopic; [Acros Organics MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: 46 · 46-49 °C (lit.)
Siedepunkt: 406.57 °C · 406.57°C (rough estimate)
Dichte: 1.1122 · 1.1122 (rough estimate)
Brechungsindex: 1.4287 · 1.4287 (estimate)
Flammpunkt: 230 °F · >230 °F
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
pka: 8.69 · 8.69±0.20(Predicted)
Aggregatzustand: powder to crystaline
Farbe: White to Light yellow to Light orange
Wasserlöslichkeit: Insoluble in water.
BRN: 1074079 · 1074079
InChI: 1S/C12H25NO5/c1-3-14-5-7-16-9-11-18-12-10-17-8-6-15-4-2-13-1/h13H,1-12H2
InChIKey: NBXKUSNBCPPKRA-UHFFFAOYSA-N
SMILES: C1COCCOCCOCCOCCOCCN1
CAS Datenbank: 33941 · 33941-15-0(CAS DataBase Reference)

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 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazards SummaryAn irritant; [Acros Organics MSDS] See 18-Crown-6.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

F: 3-10
wgk: 3
hs_code: 29349990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden1-Aza-18-crown-6 is used as building block for the synthesis of bis-crown ethers, lariat ethers and other monofunctionalized macrocycles. It is also used as pharmaceutical intermediate.