3-Piperidinopropiophenone

HCID 70172

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Basic information

CAS: 73-63-2
Standard SMILES: O=C(CCN1CCCCC1)c1ccccc1
InChIKey: BIBARRYXKABQKJ-UHFFFAOYSA-N
Molecular formula: C14H19NO
Average molar mass: 217.31 g/mol
Monoisotopic mass: 217.14666423

Names & identifiers

Preferred name: 3-Piperidinopropiophenone
IUPAC: 1-phenyl-3-piperidin-1-ylpropan-1-one
English name: 3-(1-Piperidinyl)propiophenone HCl
Molecular formula: C14H19NO
Molecular weight: 217.31

Names & synonyms

73-63-23-Piperidinopropiophenone1-phenyl-3-piperidin-1-ylpropan-1-onebeta-PiperidinopropiophenonePiperidine, 1-(2-benzoylethyl)-Propiophenone, 3-piperidino-.beta.-Piperidinopropiophenone1-Propanone, 1-phenyl-3-(1-piperidinyl)-XFA6RU9GWYN-(.beta.-Benzoylethyl)piperidineNSC 5755N-(beta-Benzoylethyl)piperidine

Show more names

Benzhexol Impurity 1β-Piperidinopropiophenoneβ-Piperidinopropiophenone3-(1-Piperidinyl)propiophenoneβ-(1-Piperidinyl)propiophenone1-Phenyl-3-piperidinopropan-1-one1-Phenyl-3-piperidino-1-propanone3-(1-Piperidinyl)propiophenone HCl3-(1-PIPERIDINYL)PROPIOPHENONE 98%Phenyl-beta(N-Piperidyl)ethylketone

NSC-5755DTXSID60223273NA-653-PIPERIDINO-1-PHENYLPROPAN-1-ONETRIHEXYPHENIDYL HYDROCHLORIDE IMPURITY A [EP IMPURITY]TRIHEXYPHENIDYL HYDROCHLORIDE IMPURITY A (EP IMPURITY)1-Phenyl-3-(1-piperidinyl)-1-propanoneRefChem:505037

Database identifiers

CAS: 73-63-2
PubChem CID: 70172
DTXSID: DTXSID60223273
ChEMBL: CHEMBL1301346、CHEMBL1616357
UNII: XFA6RU9GWY
EC Number: 635-445-5
Nikkaji: J29.198F

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 20.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 4
Heavy atoms: 16
Formal charge: 0
Complexity: 215

Experimental & physicochemical properties

LogP2.4

Physicochemical properties

Melting point: 192 · 192-193 °C
Boiling point: 135 · 135-136 °C(Press: 1.0 Torr)
Density: 1.029 · 1.029±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 8.78 · 8.78±0.10(Predicted)
InChI: InChI=1S/C14H19NO/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
InChIKey: BIBARRYXKABQKJ-UHFFFAOYSA-N
SMILES: C(C1=CC=CC=C1)(=O)CCN1CCCCC1
FDA UNII: 6 RU9GWY · XFA6RU9GWY
UNSPSC Code: 41116107 · 41116107
NACRES: 24 · NA.24
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 264 · P264-P270-P301+P312-P501
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

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

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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Cease Manufacture Update: 01-08-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/20397

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302
REACH Registrations: Active
Precautionary statements: P264-P270-P301+P312-P501

Chemistry & industry

Applications · 1 item

Uses3-Piperidinopropiophenone is used in the synthesis of semicarbazones of acetophenone which possesses anti-convulsant activity. Also, it is an intermediate used in the synthesis of Cycrimine Hydrochloride (C991450), which is a cholinolytic anti-Parkinson drug which can cause neuromuscular blockades in isolated rat diaphragms.