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22445-75-6 molecular structure
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4-methyl-1-(3-methylbenzoyl)piperidine

ChemBase ID: 299277
Molecular Formular: C14H19NO
Molecular Mass: 217.30676
Monoisotopic Mass: 217.14666423
SMILES and InChIs

SMILES:
Cc1cccc(c1)C(=O)N1CCC(CC1)C
Canonical SMILES:
CC1CCN(CC1)C(=O)c1cccc(c1)C
InChI:
InChI=1S/C14H19NO/c1-11-6-8-15(9-7-11)14(16)13-5-3-4-12(2)10-13/h3-5,10-11H,6-9H2,1-2H3
InChIKey:
HIWIWBZYRVUYPQ-UHFFFAOYSA-N

Cite this record

CBID:299277 http://www.chembase.cn/molecule-299277.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methyl-1-(3-methylbenzoyl)piperidine
IUPAC Traditional name
4-methyl-1-(3-methylbenzoyl)piperidine
Synonyms
4-Methyl-1-(3-methylbenzoyl)piperidine
CAS Number
22445-75-6
MDL Number
MFCD00783698
PubChem SID
180684808
PubChem CID
767699

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Alfa Aesar
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Data Source Data ID
PubChem 767699 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.9220448  LogD (pH = 7.4) 2.9220448 
Log P 2.9220448  Molar Refractivity 66.6616 cm3
Polarizability 25.249447 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
23-26-37-60 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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