7-Chloro-4-(piperazin-1-yl)quinoline

HCID 738389CAS 837-52-5

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: Clc1ccc2c(N3CCNCC3)ccnc2c1
InChIKey: DNXNPMDUDGUXOB-UHFFFAOYSA-N
Summenformel: C13H14ClN3
Durchschnittliche Molmasse: 247,72 g/mol
Monoisotopische Masse: 247,0876252

Namen und Bezeichner

Bevorzugter Name: 7-Chloro-4-(piperazin-1-yl)quinoline
IUPAC: 7-chloro-4-piperazin-1-ylquinoline
Englischer Name: 7-Chloro-4-piperazinoquinoline
Summenformel: C13H14ClN3
Molmasse: 247.72

Namen und Synonyme

7-chloro-4-(piperazin-1-yl)quinoline837-52-5Quinoline, 7-chloro-4-(1-piperazinyl)-Chloroquinolinylpiperazine9JZN0X101DUNII-9JZN0X101DDTXSID50353336RefChem:105923DTXCID60304399877-908-67-Chloro-4-piperazinoquinoline7-Chloro-4-piperazinylquinoline

Weitere Namen anzeigen

Compound Fr13587BUTTPARK 50\09-11TIMTEC-BB SBB007478Piperaquine Impurity IPiperaquine Impurity 6Piperaquine Impurity AASINEX-REAG BAS 075665637-chloro-4-piperazinyl quinoline7-chloro-2-piperazin-1-ylquinoline

7-Chloro-4-piperazin-1-yl-quinoline7-chloro-4-piperazin-1-ylquinoline7-chloro-4-(1-piperazinyl)quinolineMFCD01476123MLS000049580Oprea1_754690SMR000076122SCHEMBL2253710

Datenbank-Bezeichner

CAS: 837-52-5
PubChem CID: 738389
DTXSID: DTXSID50353336
ChEMBL: CHEMBL236696
UNII: 9JZN0X101D
EC Number: 877-908-6
Nikkaji: J528.747B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,4
Polarare Oberfläche (TPSA): 28,2 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 17
Formalladung: 0
Komplexität: 255

Physikochemische Eigenschaften

Schmelzpunkt: 113 · 113-116
Siedepunkt: 433.5 · 433.5±35.0 °C(Predicted)
Dichte: 1.257 · 1.257±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
Löslichkeit: Chloroform (Slightly), DMSO (Slightly), Methanol (Very Slightly)
Aggregatzustand: Solid
pka: 8.62 · 8.62±0.50(Predicted)
Farbe: Light Yellow to Yellow
InChI: InChI=1S/C13H14ClN3/c14-10-1-2-11-12(9-10)16-4-3-13(11)17-7-5-15-6-8-17/h1-4,9,15H,5-8H2
InChIKey: DNXNPMDUDGUXOB-UHFFFAOYSA-N
SMILES: N1C2C(=CC=C(Cl)C=2)C(N2CCNCC2)=CC=1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；Acute Tox. 4 (100%)；STOT SE 3 (100%)

Sicherheitsdaten

wgk: WGK 3
hs_code: 2933499090
risk_code: 34-22
hazard_code: C,Xi,Xn
hazard_note: Corrosive
safety_code: 22-26-36/37/39-45
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen

Verwenden7-Chloro-4-(piperazin-1-yl)quinoline is a metabolite of Piperaquine phosphate (P480050), a low toxicity and quick acting antimalarial drug that is used to treat malaria.