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153749-89-4 molecular structure
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tert-butyl 2-cyanopiperidine-1-carboxylate

ChemBase ID: 144452
Molecular Formular: C11H18N2O2
Molecular Mass: 210.27282
Monoisotopic Mass: 210.13682783
SMILES and InChIs

SMILES:
CC(C)(C)OC(=O)N1CCCCC1C#N
Canonical SMILES:
N#CC1CCCCN1C(=O)OC(C)(C)C
InChI:
InChI=1S/C11H18N2O2/c1-11(2,3)15-10(14)13-7-5-4-6-9(13)8-12/h9H,4-7H2,1-3H3
InChIKey:
LKAJZBMOVZIKHA-UHFFFAOYSA-N

Cite this record

CBID:144452 http://www.chembase.cn/molecule-144452.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 2-cyanopiperidine-1-carboxylate
IUPAC Traditional name
tert-butyl 2-cyanopiperidine-1-carboxylate
Synonyms
1-Boc-piperidine-2-carbonitrile
tert-butyl 2-cyanopiperidine-1-carboxylate
CAS Number
153749-89-4
MDL Number
MFCD01861221
PubChem SID
162238667
PubChem CID
2756784

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.6885692  LogD (pH = 7.4) 1.6885692 
Log P 1.6885692  Molar Refractivity 56.6397 cm3
Polarizability 22.028181 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
62-66 °C expand Show data source
63 - 65°C expand Show data source
Hydrophobicity(logP)
2.181 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-43 expand Show data source
Safety Statements
37 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H317 expand Show data source
GHS Precautionary statements
P280 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C11H18N2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 735701 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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