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41361-28-8 molecular structure
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1-ethylpiperidin-3-one hydrochloride

ChemBase ID: 75340
Molecular Formular: C7H14ClNO
Molecular Mass: 163.64516
Monoisotopic Mass: 163.07639175
SMILES and InChIs

SMILES:
N1(CCCC(=O)C1)CC.Cl
Canonical SMILES:
CCN1CCCC(=O)C1.Cl
InChI:
InChI=1S/C7H13NO.ClH/c1-2-8-5-3-4-7(9)6-8;/h2-6H2,1H3;1H
InChIKey:
JLBJGYHSFYAUDJ-UHFFFAOYSA-N

Cite this record

CBID:75340 http://www.chembase.cn/molecule-75340.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-ethylpiperidin-3-one hydrochloride
IUPAC Traditional name
1-ethylpiperidin-3-one hydrochloride
Synonyms
1-Ethylpiperidin-3-one hydrochloride 97%
1-Ethyl-3-piperidone hydrochloride
1-乙基哌啶-3-酮 盐酸盐
CAS Number
41361-28-8
EC Number
255-333-6
MDL Number
MFCD00012793
PubChem SID
24847964
162040258
PubChem CID
16211252

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16211252 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polar Surface Area 20.31 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 18.648378 
H Acceptors H Donor
LogD (pH = 5.5) -0.44181553  LogD (pH = 7.4) 0.5321259 
Log P 0.5815892  Molar Refractivity 37.2677 cm3
Polarizability 14.49175 Å3

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
178-180 °C(lit.) expand Show data source
Storage Warning
Irritant expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C7H13NO · HCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 130486 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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