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560098-24-0 molecular structure
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1-(2-methoxybenzoyl)-3-methylpiperidine

ChemBase ID: 299280
Molecular Formular: C14H19NO2
Molecular Mass: 233.30616
Monoisotopic Mass: 233.14157885
SMILES and InChIs

SMILES:
CC1CCCN(C1)C(=O)c1ccccc1OC
Canonical SMILES:
COc1ccccc1C(=O)N1CCCC(C1)C
InChI:
InChI=1S/C14H19NO2/c1-11-6-5-9-15(10-11)14(16)12-7-3-4-8-13(12)17-2/h3-4,7-8,11H,5-6,9-10H2,1-2H3
InChIKey:
QMFRAISWJZVLDG-UHFFFAOYSA-N

Cite this record

CBID:299280 http://www.chembase.cn/molecule-299280.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-methoxybenzoyl)-3-methylpiperidine
IUPAC Traditional name
1-(2-methoxybenzoyl)-3-methylpiperidine
Synonyms
1-(2-Methoxybenzoyl)-3-methylpiperidine
CAS Number
560098-24-0
MDL Number
MFCD03384362
PubChem SID
180684811
PubChem CID
3827680

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Alfa Aesar
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Data Source Data ID
PubChem 3827680 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3289058  LogD (pH = 7.4) 2.3289058 
Log P 2.3289058  Molar Refractivity 68.0066 cm3
Polarizability 25.997204 Å3 Polar Surface Area 29.54 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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