N-(2-Cyanophenyl)piperazine

HCID 2735875CAS 111373-03-6

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: N#Cc1ccccc1N1CCNCC1
InChIKey: FRICBZWJFIRJOB-UHFFFAOYSA-N
Summenformel: C11H13N3
Durchschnittliche Molmasse: 187,24 g/mol
Monoisotopische Masse: 187,11094742

Namen und Bezeichner

Bevorzugter Name: N-(2-Cyanophenyl)piperazine
IUPAC: 2-piperazin-1-ylbenzonitrile
Englischer Name: 1-(2-Cyanophenyl)piperazine
Summenformel: C11H13N3
Molmasse: 187.24

Namen und Synonyme

1-(2-Cyanophenyl)piperazine111373-03-62-(1-piperazinyl)benzonitrileBenzonitrile, 2-(1-piperazinyl)-2-Piperazinobenzonitrilen-(2-cyanophenyl)piperazine2-piperazinylbenzenecarbonitrileLYK8UDP7Q42-Piperazin-1-ylbenzenecarbonitrileDTXSID20370994RefChem:825295DTXCID10322028

Weitere Namen anzeigen

RARECHEM AH CK 0076Cyanophenyl)piperazinCyanophenylpiperazine1-(2-CYANPHENYL)-PIPERAZINE2-(1-Piperazino)benzonitrile1-(2-Benzonitrile)piperazine2-Piperazin-1-yl-benzonitrifle

626-613-92-(piperazin-1-yl)benzonitrile2-piperazin-1-ylbenzonitrile2-Piperazin-1-yl-benzonitrileMFCD000407931-(2-Cyanophenyl)-piperazineUNII-LYK8UDP7Q4SCHEMBL233169

Datenbank-Bezeichner

CAS: 111373-03-6
PubChem CID: 2735875
DTXSID: DTXSID20370994
ChEMBL: CHEMBL275943
UNII: LYK8UDP7Q4
EC Number: 626-613-9
Nikkaji: J837.493G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,1
Polarare Oberfläche (TPSA): 39,1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 14
Formalladung: 0
Komplexität: 224

Physikochemische Eigenschaften

Schmelzpunkt: 113 · 113-115
Siedepunkt: 314 · 314-315 °C (lit.)
Dichte: 1.115 g/mL · 1.115 g/mL
Brechungsindex: 20 · n20/D 1.5890(lit.)
Flammpunkt: 118 °F · 118 °F
storage temp.: 2 · 2-8°C, protect from light
pka: 8.77 · 8.77±0.10(Predicted)
Aggregatzustand: clear liquid
Farbe: Colorless to Light orange to Yellow
Wichte: 1.115 · 1.115
BRN: 785973 · 785973
InChI: 1S/C11H13N3/c12-9-10-3-1-2-4-11(10)14-7-5-13-6-8-14/h1-4,13H,5-8H2
InChIKey: FRICBZWJFIRJOB-UHFFFAOYSA-N
SMILES: N#Cc1ccccc1N2CCNCC2
CAS Datenbank: 111373 · 111373-03-6(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H226 (87.2%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P321, P330, P337+P317, P362+P364, P363, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesFlam. Liq. 3 (87.2%)

Sicherheitsdaten

wgk: 3
ridadr: UN 1993 3/PG 3
hs_code: 2933599590
risk_code: 10-36
hazard_code: Xi
hazard_note: Irritant
safety_code: 16-24/25-36
hazard_class: 8
packing_group: II
Speicherklasse: 3 - Flammable liquids
Hazard Classifications: Eye Irrit. 2Flam. Liq. 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden1-(2-cyanophenyl)piperazine is used in the synthesis of melanocortin subtype-4 receptor (MC4R) agonists. MC4R is located in the hypothalamus and helps to regulate metabolism, feeding and reproductive behavior. Agonists to these receptors have shown to decrease feeding behaviors.