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814263-30-4 molecular structure
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tert-butyl N-(5-cyanopyridin-2-yl)carbamate

ChemBase ID: 297406
Molecular Formular: C11H13N3O2
Molecular Mass: 219.23982
Monoisotopic Mass: 219.10077667
SMILES and InChIs

SMILES:
CC(C)(C)OC(=O)Nc1ccc(cn1)C#N
Canonical SMILES:
N#Cc1ccc(nc1)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C11H13N3O2/c1-11(2,3)16-10(15)14-9-5-4-8(6-12)7-13-9/h4-5,7H,1-3H3,(H,13,14,15)
InChIKey:
JDQQNZYKHZVLAM-UHFFFAOYSA-N

Cite this record

CBID:297406 http://www.chembase.cn/molecule-297406.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-(5-cyanopyridin-2-yl)carbamate
IUPAC Traditional name
tert-butyl N-(5-cyanopyridin-2-yl)carbamate
Synonyms
6-(Boc-amino)nicotinonitrile
6-(Boc-amino)pyridine-3-carbonitrile
2-(Boc-amino)-5-cyanopyridine
2-(Boc-氨基)-5-氰基吡啶
CAS Number
814263-30-4
MDL Number
MFCD07781163
PubChem SID
180682937
PubChem CID
42553119

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Alfa Aesar
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Data Source Data ID
PubChem 42553119 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.862494  H Acceptors
H Donor LogD (pH = 5.5) 2.1170874 
LogD (pH = 7.4) 2.117087  Log P 2.1170883 
Molar Refractivity 60.2284 cm3 Polarizability 22.38525 Å3
Polar Surface Area 75.01 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
170-175°C expand Show data source
European Hazard Symbols
X expand Show data source
Risk Statements
22-36 expand Show data source
Safety Statements
26-36 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H302-H319 expand Show data source
GHS Precautionary statements
P280F-P305+P351+P338 expand Show data source
Purity
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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