1-(2-Benzoylethyl)piperidiniumchlorid

3-Piperidinopropiophenone hydrochloride

HCID 70171CAS 886-06-6

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Grundinformationen

Standard-SMILES: Cl.O=C(CCN1CCCCC1)c1ccccc1
InChIKey: XIROGEVVNHGHFZ-UHFFFAOYSA-N
Summenformel: C14H20ClNO
Durchschnittliche Molmasse: 253,77 g/mol
Monoisotopische Masse: 253,123342

Namen und Bezeichner

Bevorzugter Name: 3-Piperidinopropiophenone hydrochloride
IUPAC: 1-phenyl-3-piperidin-1-ylpropan-1-one;hydrochloride
Lokaler Name: 1-(2-Benzoylethyl)piperidiniumchlorid
Englischer Name: 1-(2-benzoylethyl)piperidinium chloride
Summenformel: C14H20ClNO
Molmasse: 253.7677

Namen und Synonyme

886-06-61-phenyl-3-(piperidin-1-yl)propan-1-one hydrochloride3-Piperidinopropiophenone hydrochloride1-(2-Benzoylethyl)piperidinium chlorideNA 65 hydrochloride1-Propanone, 1-phenyl-3-(1-piperidinyl)-, hydrochlorideN-(2-Benzoylethyl)piperidine hydrochloride3-Piperidinopropiophenone HClbeta-Piperidinopropiophenone hydrochlorideAHK6YP2A9PPropiophenone, 3-piperidino-, hydrochlorideS 220 (VAN)

Weitere Namen anzeigen

Pridinol impurity BTrihexyphenidyl impurity 6Trihexyphenidyl EP Impurity A HClBenzhexol Impurity 1 Hydrochloride1-Phenyl-3-(piperidin-1-yl)propan-1TrihexylphenidylRelatedCompoundA.HCL-(1-PIPERIDYL)PROPIOPHENONE HYDROCHLORIDE1-PHENYL-3-(PIPERIDIN-1-YL)PROPAN-1-ONE HCL1-phenyl-3-piperidino-propan-1-one hydrochloride

EINECS 212-947-9CV-950NSC 1450131-Phenyl-3-(1-piperidinyl)-1-propanone hydrochloride3-(1-Piperidinyl)propiophenone hydroChloridebeta-(1-Piperidyl)propiophenone hydrochlorideN-(beta-Benzoylethyl)piperidine hydrochloridePropiophenone, beta-piperidino-, hydrochloride

Datenbank-Bezeichner

CAS: 886-06-6
PubChem CID: 70171
DTXSID: DTXSID60237193
ChEMBL: CHEMBL1301346
UNII: AHK6YP2A9P
EC Number: 212-947-9

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 20,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 4
Schwere Atome: 17
Formalladung: 0
Komplexität: 215

Physikochemische Eigenschaften

Schmelzpunkt: 192 · 192-193 °C(Solv: ethanol (64-17-5); acetone (67-64-1))
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: solid
InChI: InChI=1S/C14H19NO.ClH/c16-14(13-7-3-1-4-8-13)9-12-15-10-5-2-6-11-15;/h1,3-4,7-8H,2,5-6,9-12H2;1H
InChIKey: XIROGEVVNHGHFZ-UHFFFAOYSA-N
SMILES: C1(C=CC=CC=1)C(=O)CCN1CCCCC1.Cl
CAS Datenbank: 886 · 886-06-6

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (92.9%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (92.9%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H335 (92.9%): 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+P354+P338, P317, P319, P321, P330, P332+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 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 04-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/19900

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Skin Irrit. 2 (92.9%)；Eye Dam. 1 (92.9%)；STOT SE 3 (92.9%)

Regulatorische Informationen

Regulatory InformationStatus: Active Update: 04-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/19900

Sicherheitsdaten

hs_code: 2933399090
Toxizität: LD50 intraperitoneal in mouse: 61mg/kg

Chemie und Industrie

Anwendungen

Verwenden3-Piperidinopropiophenone is a mono Mannich base derived from acetophenone with antibacterial, antifungal and antitumor activity. 3-Piperidinopropiophenone shows cytotoxicity againts Jurkat cells.