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64840-90-0 molecular structure
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1-(4-ethylphenyl)-2-methyl-3-(piperidin-1-yl)propan-1-one

ChemBase ID: 168026
Molecular Formular: C17H25NO
Molecular Mass: 259.3865
Monoisotopic Mass: 259.19361443
SMILES and InChIs

SMILES:
c1c(ccc(c1)C(=O)C(CN1CCCCC1)C)CC
Canonical SMILES:
CCc1ccc(cc1)C(=O)C(CN1CCCCC1)C
InChI:
InChI=1S/C17H25NO/c1-3-15-7-9-16(10-8-15)17(19)14(2)13-18-11-5-4-6-12-18/h7-10,14H,3-6,11-13H2,1-2H3
InChIKey:
SQUNAWUMZGQQJD-UHFFFAOYSA-N

Cite this record

CBID:168026 http://www.chembase.cn/molecule-168026.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-ethylphenyl)-2-methyl-3-(piperidin-1-yl)propan-1-one
IUPAC Traditional name
(+-)-eperisone
Synonyms
1-(4-Ethylphenyl)-2-methyl-3-(1-piperidinyl)-1-propanone Hydrochloride
4'-Ethyl-2-methyl-3-piperidinopropiophenone Hydrochloride
E 0646
EMPP
Mional
Myonal
Eperisone Hydrochloride
1-(4-Ethylphenyl)-2-Methyl-3-(piperidin-1-yl)propan-1-one
CAS Number
64840-90-0
56839-43-1
PubChem SID
162262158
PubChem CID
3236

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3236 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.344526  H Acceptors
H Donor LogD (pH = 5.5) 0.9391609 
LogD (pH = 7.4) 2.6228986  Log P 4.010747 
Molar Refractivity 80.9479 cm3 Polarizability 31.38915 Å3
Polar Surface Area 20.31 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
169-171°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Purity
97% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - E565800 external link
A spasmolytic agent related structurally to Tolperisone (T535475). Muscle relaxant (skeletal).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Catterall, W., et al.: J. Biol. Chem., 256, 892 (1981)
  • • Farkas, S., et al.: Br. J. Pharmacol., 114, 1193 (1981)
  • • Xing, J., et al: Brain Res., 901, 128 (1981)
  • • Sakaue, A., et al.: J. Pharmacol. Sci., 95, 181 (1981)
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PATENTS

PATENTS

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INTERNET

INTERNET

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