1,4,8,11-Tetraazacyclotetradecan

1,4,8,11-Tetraazacyclotetradecane

HCID 64964CAS 295-37-4

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Grundinformationen

Standard-SMILES: C1CNCCNCCCNCCNC1
InChIKey: MDAXKAUIABOHTD-UHFFFAOYSA-N
Summenformel: C10H24N4
Durchschnittliche Molmasse: 200,32 g/mol
Monoisotopische Masse: 200,20009677

Überblick

1,4,8,11-tetraazacyclotetradecane is a saturated organic heteromonocyclic parent, a crown amine and an azacycloalkane. It derives from a hydride of a cyclotetradecane.

Namen und Bezeichner

Bevorzugter Name: 1,4,8,11-Tetraazacyclotetradecane
IUPAC: 1,4,8,11-tetrazacyclotetradecane
Lokaler Name: 1,4,8,11-Tetraazacyclotetradecan
Englischer Name: 1,4,8,11-TETRAAZACYCLOTETRADECANE
Summenformel: C10H24N4
Molmasse: 200.32

Namen und Synonyme

1,4,8,11-TetraazacyclotetradecaneCyclam295-37-4EP5AZ544VPJM 1498CHEBI:37401NSC-180811DTXSID30183698NSC-80811JM-1498RefChem:129168DTXCID70106189

Weitere Namen anzeigen

Plerixafor intermediatejm1498Cyclam, 98+%otetradecaneCompound PDK0168Valine Impurity 1341,4,8,11-TetraazacycLPlerixafor Impurity 67cyclaM, Methanol adduct

206-039-1MFCD000051051,4,8,11-tetrazacyclotetradecaneC10H24N4[14]aneN4CHEMBL1251501,4,8,11-tetraazacyclo-tetradecane1,4,8-Tris(trifluoroacetyl)cyclam

Datenbank-Bezeichner

CAS: 295-37-4
PubChem CID: 64964
DTXSID: DTXSID30183698
ChEMBL: CHEMBL125150
ChEBI: CHEBI:37401
UNII: EP5AZ544VP
EC Number: 206-039-1
Nikkaji: J146.576G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -1,6
Polarare Oberfläche (TPSA): 48,1 Å²
H-Brücken-Donoren: 4
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 0
Schwere Atome: 14
Formalladung: 0
Komplexität: 92,7

Experimentelle und physikochemische Eigenschaften

Chemical ClassesNitrogen Compounds -> Amines, Cyclic

DrugsPharmaceuticals -> Listed in ZINC15

SpringerMaterials Properties15N nuclear magnetic resonance spectrum

Physical DescriptionWhite crystalline solid; Hygroscopic; [Alfa Aesar MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: 184 · 184-186 °C (lit.)
Siedepunkt: 328.07 °C · 328.07°C (rough estimate)
Dichte: 1.0203 · 1.0203 (rough estimate)
Brechungsindex: 1.52 · 1.5200 (estimate)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
Löslichkeit: Dichloromethane, Methanol
pka: 10.9 · 10.90±0.20(Predicted)
Aggregatzustand: Fluffy Needle-Like Crystalline Powder
Farbe: White
Wasserlöslichkeit: Soluble in water.
BRN: 111811 · 111811
InChI: InChI=1S/C10H24N4/c1-3-11-7-9-13-5-2-6-14-10-8-12-4-1/h11-14H,1-10H2
InChIKey: MDAXKAUIABOHTD-UHFFFAOYSA-N
SMILES: N1CCCNCCNCCCNCC1
CAS Datenbank: 295 · 295-37-4(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (98%): 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 50 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information1,4,8,11-Tetraazacyclotetradecane: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryCauses convulsions in intraperitoneal lethal-dose studies of mice (LD50 = 371 mg/kg); [RTECS] A skin and strong eye irritant; [Alfa Aesar MSDS]

Hazard Classes and CategoriesSkin Irrit. 2 (98%)

Sicherheitsdaten

F: 3-9-34
wgk: 3
hs_code: 29339900
RTECS-Nr.: XA5254800
risk_code: 36/37/38
Toxizität: LD50 intraperitoneal in mouse: 371mg/kg
hazard_code: Xi
safety_code: 26-36
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2

Chemie und Industrie

Anwendungen

Verwenden1,4,8,11-Tetraazacyclotetradecane is macrocyclic ligand that is used as an antioxidant in rubber and has been shown to suppress oxidation catalyzed by some metal ions.