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205058-28-2 molecular structure
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4-phenyl-1-(piperidin-4-yl)-2,3-dihydro-1H-imidazol-2-one

ChemBase ID: 29764
Molecular Formular: C14H17N3O
Molecular Mass: 243.30428
Monoisotopic Mass: 243.13716218
SMILES and InChIs

SMILES:
c1(=O)[nH]c(cn1C1CCNCC1)c1ccccc1
Canonical SMILES:
O=c1[nH]c(cn1C1CCNCC1)c1ccccc1
InChI:
InChI=1S/C14H17N3O/c18-14-16-13(11-4-2-1-3-5-11)10-17(14)12-6-8-15-9-7-12/h1-5,10,12,15H,6-9H2,(H,16,18)
InChIKey:
OPCVKWIYGHICKG-UHFFFAOYSA-N

Cite this record

CBID:29764 http://www.chembase.cn/molecule-29764.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-phenyl-1-(piperidin-4-yl)-2,3-dihydro-1H-imidazol-2-one
IUPAC Traditional name
4-phenyl-1-(piperidin-4-yl)-3H-imidazol-2-one
Synonyms
4-Phenyl-1-piperidin-4-yl-1,3-dihydro-2H-imidazol-2-one
4-Phenyl-1-(4-piperidinyl)-4-imidazolin-2-one
4-苯基-1-(4-哌啶基)-4-(4,5-二氢咪唑)-2-酮
CAS Number
205058-28-2
MDL Number
MFCD08061015
PubChem SID
160993071
PubChem CID
11345546

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11345546 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.846374  H Acceptors
H Donor LogD (pH = 5.5) -2.4013321 
LogD (pH = 7.4) -1.4777032  Log P 0.5165887 
Molar Refractivity 71.0808 cm3 Polarizability 27.300894 Å3
Polar Surface Area 44.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
ca 235°C(dec) expand Show data source
ca 235°C dec. expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
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-P501A expand Show data source
Purity
96% expand Show data source
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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