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1122549-47-6 molecular structure
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3-(chloromethyl)-N-(5-chloropyridin-2-yl)pyrazine-2-carboxamide

ChemBase ID: 164307
Molecular Formular: C11H8Cl2N4O
Molecular Mass: 283.11342
Monoisotopic Mass: 282.00751626
SMILES and InChIs

SMILES:
c1cnc(c(n1)C(=O)Nc1ncc(cc1)Cl)CCl
Canonical SMILES:
ClCc1nccnc1C(=O)Nc1ccc(cn1)Cl
InChI:
InChI=1S/C11H8Cl2N4O/c12-5-8-10(15-4-3-14-8)11(18)17-9-2-1-7(13)6-16-9/h1-4,6H,5H2,(H,16,17,18)
InChIKey:
REKILMQTMQTBPW-UHFFFAOYSA-N

Cite this record

CBID:164307 http://www.chembase.cn/molecule-164307.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(chloromethyl)-N-(5-chloropyridin-2-yl)pyrazine-2-carboxamide
IUPAC Traditional name
3-(chloromethyl)-N-(5-chloropyridin-2-yl)pyrazine-2-carboxamide
Synonyms
3-(Chloromethyl)-N-(5-chloro-2-pyridinyl)-2-pyrazinecarboxamide
CAS Number
1122549-47-6
PubChem SID
162258442
PubChem CID
71314738

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C369095 external link Add to cart
PubChem 71314738 external link
Data Source Data ID Price
TRC
C369095 external link Add to cart Please log in.
Data Source Data ID
PubChem 71314738 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.613574  H Acceptors
H Donor LogD (pH = 5.5) 1.6648532 
LogD (pH = 7.4) 1.6407205  Log P 1.6651798 
Molar Refractivity 69.2118 cm3 Polarizability 25.92055 Å3
Polar Surface Area 67.77 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dimethyl Sulfoxide expand Show data source
Apperance
Brown Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C369095 external link
Used in the preparation of Eszopiclone (E889150) impurity.

REFERENCES

REFERENCES

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  • • Sha, Y. et al.: Molecules 13, 1817(2008).
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PATENTS

PATENTS

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INTERNET

INTERNET

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