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228111-37-3 molecular structure
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ethyl 4-(2-oxo-4-phenyl-2,3-dihydro-1H-imidazol-1-yl)piperidine-1-carboxylate

ChemBase ID: 297631
Molecular Formular: C17H21N3O3
Molecular Mass: 315.36694
Monoisotopic Mass: 315.15829155
SMILES and InChIs

SMILES:
CCOC(=O)N1CCC(CC1)n1cc([nH]c1=O)c1ccccc1
Canonical SMILES:
CCOC(=O)N1CCC(CC1)n1cc([nH]c1=O)c1ccccc1
InChI:
InChI=1S/C17H21N3O3/c1-2-23-17(22)19-10-8-14(9-11-19)20-12-15(18-16(20)21)13-6-4-3-5-7-13/h3-7,12,14H,2,8-11H2,1H3,(H,18,21)
InChIKey:
RPAJKOOCLQUVJE-UHFFFAOYSA-N

Cite this record

CBID:297631 http://www.chembase.cn/molecule-297631.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 4-(2-oxo-4-phenyl-2,3-dihydro-1H-imidazol-1-yl)piperidine-1-carboxylate
IUPAC Traditional name
ethyl 4-(2-oxo-4-phenyl-3H-imidazol-1-yl)piperidine-1-carboxylate
Synonyms
Ethyl 4-(2-oxo-4-phenyl-2,3-dihydro-1H-imidazol-1-yl)piperidine-1-carboxylate
1-(1-Ethoxycarbonyl-4-piperidinyl)-4-phenyl-4-imidazolin-2-one
1-(1-乙氧羰基-4-哌啶基)-4-苯基-4-二氢-1H-咪唑-2-酮
CAS Number
228111-37-3
MDL Number
MFCD08064260
PubChem SID
180683162
PubChem CID
42553301

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 42553301 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.7498  H Acceptors
H Donor LogD (pH = 5.5) 1.3835027 
LogD (pH = 7.4) 1.3833256  Log P 1.383505 
Molar Refractivity 87.0189 cm3 Polarizability 33.21523 Å3
Polar Surface Area 61.88 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 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-P501A expand Show data source
Purity
99% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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