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25519-80-6 molecular structure
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4-benzoylpiperidine hydrochloride

ChemBase ID: 86135
Molecular Formular: C12H16ClNO
Molecular Mass: 225.71454
Monoisotopic Mass: 225.09204182
SMILES and InChIs

SMILES:
N1CCC(C(=O)c2ccccc2)CC1.Cl
Canonical SMILES:
O=C(c1ccccc1)C1CCNCC1.Cl
InChI:
InChI=1S/C12H15NO.ClH/c14-12(10-4-2-1-3-5-10)11-6-8-13-9-7-11;/h1-5,11,13H,6-9H2;1H
InChIKey:
NXYKIFZJQXOUJS-UHFFFAOYSA-N

Cite this record

CBID:86135 http://www.chembase.cn/molecule-86135.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-benzoylpiperidine hydrochloride
IUPAC Traditional name
4-benzoylpiperidine hydrochloride
Synonyms
4-Benzoylpiperidine hydrochloride
Phenyl(piperidin-4-yl)methanone hydrochloride
Phenyl 4-Piperidyl Ketone Hydrochloride
Phenyl(piperidin-4-yl)methanone hydrochloride
4-Benzoylpiperidine hydrochloride
phenyl(4-piperidyl)methanone hydrochloride
4-苯甲酰哌啶盐酸盐
CAS Number
25519-80-6
MDL Number
MFCD00066982
PubChem SID
162073251
PubChem CID
2724437

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.597427  H Acceptors
H Donor LogD (pH = 5.5) -1.5875865 
LogD (pH = 7.4) -0.9328064  Log P 1.6344712 
Molar Refractivity 56.8924 cm3 Polarizability 22.240158 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)
Solubility
Warm Methanol expand Show data source
Water expand Show data source
Apperance
White to Off-White Solid expand Show data source
Melting Point
218 - 220°C expand Show data source
223-225°C expand Show data source
95-97°C expand Show data source
Hydrophobicity(logP)
1.193 expand Show data source
Storage Condition
-20°C Freezer expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B208700 external link
A synthetic intermediate in the preparation of CNS depressants.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Duncan, R.L. Jr., et al.: J. Med. Chem., 13, 1, 1 (1970)
  • • Mizuno, A., et al.: Chem. Pharm. Bull., 47, 246 (1970)
  • • Wei, Z., et al.: J. Med. Chem., 43, 3895 (1970)
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PATENTS

PATENTS

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INTERNET

INTERNET

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