1-Benzoylpiperazine

HCID 762654CAS 13754-38-6

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Grundinformationen

Standard-SMILES: O=C(c1ccccc1)N1CCNCC1
InChIKey: VUNXBQRNMNVUMV-UHFFFAOYSA-N
Summenformel: C11H14N2O
Durchschnittliche Molmasse: 190,24 g/mol
Monoisotopische Masse: 190,11061307

Namen und Bezeichner

Bevorzugter Name: 1-Benzoylpiperazine
IUPAC: phenyl(piperazin-1-yl)methanone
Englischer Name: 1-Benzoylpiperazine
Summenformel: C11H14N2O
Molmasse: 190.24

Namen und Synonyme

1-Benzoylpiperazine13754-38-6DTXSID30354043RefChem:74971DTXCID80305106627-213-7942-138-2phenyl(piperazin-1-yl)methanoneN-BenzoylpiperazinePiperazine, 1-benzoyl-MFCD00810192Methanone, phenyl-1-piperazinyl-

Weitere Namen anzeigen

EOS-62355AKOS BB-6352BenzoylpiperazineCHEMBRDG-BB 51085051-BENZOYLPIPERAZINE 97%Piperazinophenyl ketonePhenylpiperazino ketone

1-Benzoyl-piperazinePhenyl-piperazin-1-yl-methanone1-Benzoylpiperazine, 97%Phenyl(1-piperazinyl)methanoneCHEMBL113624HMS1577E04BDBM50004323STL183156

Datenbank-Bezeichner

CAS: 13754-38-6
PubChem CID: 762654
DTXSID: DTXSID30354043
ChEMBL: CHEMBL113624
EC Number: 627-213-7、942-138-2
Nikkaji: J442.675D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,1
Polarare Oberfläche (TPSA): 32,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 14
Formalladung: 0
Komplexität: 193

Experimentelle und physikochemische Eigenschaften

DrugsDEA NFLIS-Drug Category -> Piperazines (Stimulant)

Physikochemische Eigenschaften

Schmelzpunkt: 61 · 61-64 °C (lit.)
Siedepunkt: 145 °C/0.05 · 145 °C/0.05 mmHg (lit.)
Dichte: 1.115 · 1.115±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
Wasserlöslichkeit: Soluble in water
Löslichkeit: 30 mg/ml; · DMF: 30 mg/ml; DMF:PBS(pH7.2) (1:2): 0.33 mg/ml; DMSO: 30 mg/ml; Ethanol: 30 mg/ml
pka: 8.48 · 8.48±0.10(Predicted)
Aggregatzustand: powder to crystaline
Farbe: White to Almost white
InChI: 1S/C11H14N2O/c14-11(10-4-2-1-3-5-10)13-8-6-12-7-9-13/h1-5,12H,6-9H2
InChIKey: VUNXBQRNMNVUMV-UHFFFAOYSA-N
SMILES: O=C(N1CCNCC1)c2ccccc2
CAS Datenbank: 13754 · 13754-38-6(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 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 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

Gefahrenhinweise

Hazard Classes and Categories · 2 Einträge

Skin Irrit. 2 (100%)

Acute Tox. 4 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29339900
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Harmful
safety_code: 26-36
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

BeschreibungBenzoylpiperazine (Item No. 24016) is an analytical reference standard categorized as a piperazine. This product is intended for research and forensic applications.