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326898-58-2 molecular structure
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1-(2-chlorobenzoyl)-2-methylpiperidine

ChemBase ID: 299326
Molecular Formular: C13H16ClNO
Molecular Mass: 237.72524
Monoisotopic Mass: 237.09204182
SMILES and InChIs

SMILES:
CC1CCCCN1C(=O)c1ccccc1Cl
Canonical SMILES:
CC1CCCCN1C(=O)c1ccccc1Cl
InChI:
InChI=1S/C13H16ClNO/c1-10-6-4-5-9-15(10)13(16)11-7-2-3-8-12(11)14/h2-3,7-8,10H,4-6,9H2,1H3
InChIKey:
YODXMLSIQUVJGG-UHFFFAOYSA-N

Cite this record

CBID:299326 http://www.chembase.cn/molecule-299326.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-chlorobenzoyl)-2-methylpiperidine
IUPAC Traditional name
1-(2-chlorobenzoyl)-2-methylpiperidine
Synonyms
1-(2-Chlorobenzoyl)-2-methylpiperidine
CAS Number
326898-58-2
MDL Number
MFCD00783654
PubChem SID
180684857
PubChem CID
587363

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
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Data Source Data ID
PubChem 587363 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.142224  LogD (pH = 7.4) 3.142224 
Log P 3.142224  Molar Refractivity 66.2954 cm3
Polarizability 25.36238 Å3 Polar Surface Area 20.31 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 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-P501 expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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