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51069-11-5 molecular structure
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4-phenyl-1-azabicyclo[2.2.2]octane

ChemBase ID: 302430
Molecular Formular: C13H17N
Molecular Mass: 187.28078
Monoisotopic Mass: 187.13609955
SMILES and InChIs

SMILES:
c1ccc(cc1)C12CCN(CC1)CC2
Canonical SMILES:
c1ccc(cc1)C12CCN(CC1)CC2
InChI:
InChI=1S/C13H17N/c1-2-4-12(5-3-1)13-6-9-14(10-7-13)11-8-13/h1-5H,6-11H2
InChIKey:
CSKNWIPXDBBWRW-UHFFFAOYSA-N

Cite this record

CBID:302430 http://www.chembase.cn/molecule-302430.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-phenyl-1-azabicyclo[2.2.2]octane
IUPAC Traditional name
4-phenylquinuclidine
Synonyms
4-Phenyl-1-azabicyclo[2.2.2]octane
4-Phenylquinuclidine
4-苯基奎宁环
CAS Number
51069-11-5
EC Number
000-000-0
MDL Number
MFCD00797340

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.9404507  LogD (pH = 7.4) 0.6256686 
Log P 2.2878728  Molar Refractivity 59.5172 cm3
Polarizability 23.260687 Å3 Polar Surface Area 3.24 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
123-124°C expand Show data source
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
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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