3-Piperidinopropiophenone hydrochloride
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Basic information
- CAS
886-06-6- Standard SMILES
Cl.O=C(CCN1CCCCC1)c1ccccc1- InChIKey
XIROGEVVNHGHFZ-UHFFFAOYSA-N- Molecular formula
- C14H20ClNO
- Average molar mass
- 253.77 g/mol
- Monoisotopic mass
- 253.123342
Names & identifiers
- Preferred name
- 3-Piperidinopropiophenone hydrochloride
- IUPAC
- 1-phenyl-3-piperidin-1-ylpropan-1-one;hydrochloride
- English name
- 1-(2-benzoylethyl)piperidinium chloride
- Molecular formula
- C14H20ClNO
- Molecular weight
- 253.7677
Names & synonyms
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)
Show more names
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
Database identifiers
- CAS
886-06-6- PubChem CID
- 70171
- DTXSID
DTXSID60237193- ChEMBL
CHEMBL1301346- UNII
- AHK6YP2A9P
- EC Number
- 212-947-9
Properties
Computed structural propertiesFilling in
- Topological polar surface area
- 20.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 215
Physicochemical properties
- Melting point
- 192 · 192-193 °C(Solv: ethanol (64-17-5); acetone (67-64-1))
- storage temp.
- Sealed in dry,Room Temperature
- form
- 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 DataBase Reference
- 886 · 886-06-6
- FDA UNII
- 6 YP2A9P · AHK6YP2A9P
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- HS Code
- 2933399090 · 2933399090
- Toxicity
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
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.
Hazard information
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%)
Regulatory information
Regulatory InformationStatus: Active Update: 04-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/19900
Safety data
Chemistry & industry
Applications
Uses3-Piperidinopropiophenone is a mono Mannich base derived from acetophenone with antibacterial, antifungal and antitumor activity. 3-Piperidinopropiophenone shows cytotoxicity againts Jurkat cells.
Upstream & downstream products
Downstream products
Related reactions
2 records
Compound notes
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