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357670-16-7 molecular structure
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ethyl 1-(2-cyanophenyl)piperidine-4-carboxylate

ChemBase ID: 42447
Molecular Formular: C15H18N2O2
Molecular Mass: 258.31562
Monoisotopic Mass: 258.13682783
SMILES and InChIs

SMILES:
N1(c2c(cccc2)C#N)CCC(C(=O)OCC)CC1
Canonical SMILES:
CCOC(=O)C1CCN(CC1)c1ccccc1C#N
InChI:
InChI=1S/C15H18N2O2/c1-2-19-15(18)12-7-9-17(10-8-12)14-6-4-3-5-13(14)11-16/h3-6,12H,2,7-10H2,1H3
InChIKey:
BOIQTFCTVKFARG-UHFFFAOYSA-N

Cite this record

CBID:42447 http://www.chembase.cn/molecule-42447.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 1-(2-cyanophenyl)piperidine-4-carboxylate
IUPAC Traditional name
ethyl 1-(2-cyanophenyl)piperidine-4-carboxylate
Synonyms
Ethyl 1-(2-cyanophenyl)-4-piperidinecarboxylate
CAS Number
357670-16-7
MDL Number
MFCD04117820
PubChem SID
162047210
PubChem CID
2764422

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2764422 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5128174  LogD (pH = 7.4) 2.5131936 
Log P 2.5131986  Molar Refractivity 74.1078 cm3
Polarizability 28.067707 Å3 Polar Surface Area 53.33 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
45 - 47 °C expand Show data source
45-47°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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