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10315-03-4 molecular structure
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1-(4-phenylpiperidin-4-yl)ethan-1-one hydrochloride

ChemBase ID: 111634
Molecular Formular: C13H18ClNO
Molecular Mass: 239.74112
Monoisotopic Mass: 239.10769188
SMILES and InChIs

SMILES:
Cl.CC(=O)C1(CCNCC1)c1ccccc1
Canonical SMILES:
CC(=O)C1(CCNCC1)c1ccccc1.Cl
InChI:
InChI=1S/C13H17NO.ClH/c1-11(15)13(7-9-14-10-8-13)12-5-3-2-4-6-12;/h2-6,14H,7-10H2,1H3;1H
InChIKey:
JYDHZOIDIWUHDB-UHFFFAOYSA-N

Cite this record

CBID:111634 http://www.chembase.cn/molecule-111634.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-phenylpiperidin-4-yl)ethan-1-one hydrochloride
IUPAC Traditional name
1-(4-phenylpiperidin-4-yl)ethanone hydrochloride
Synonyms
4-ACETYL-4-PHENYLPIPERIDINE HYDROCHLORIDE
1-(4-phenylpiperidin-4-yl)ethanone hydrochloride
1-(4-Phenyl-4-piperidinyl)-ethanone hydrochloride
4-Acetyl-4-phenylpiperidine hydrochloride
4-乙酰基-4-苯基哌啶 盐酸盐
CAS Number
10315-03-4
EC Number
233-694-0
MDL Number
MFCD00039037
PubChem SID
162097291
24860017
PubChem CID
2723767

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2723767 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.52261  H Acceptors
H Donor LogD (pH = 5.5) -1.3009454 
LogD (pH = 7.4) -0.3925057  Log P 1.899676 
Molar Refractivity 61.2224 cm3 Polarizability 24.104551 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
232-234 °C(lit.) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
98% expand Show data source
Salt Data
HCl expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C13H17NO · HCl expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05220123 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 332011 external link
Packaging
5 g in glass bottle
Application
Reactant for synthesis of neurotransmitter transport inhibitors with activity at dopamine receptor sites1

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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