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1122549-43-2 molecular structure
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N-(5-chloropyridin-2-yl)-3-(hydroxymethyl)pyrazine-2-carboxamide

ChemBase ID: 164584
Molecular Formular: C11H9ClN4O2
Molecular Mass: 264.66776
Monoisotopic Mass: 264.04140323
SMILES and InChIs

SMILES:
c1cnc(c(n1)C(=O)Nc1ncc(cc1)Cl)CO
Canonical SMILES:
OCc1nccnc1C(=O)Nc1ccc(cn1)Cl
InChI:
InChI=1S/C11H9ClN4O2/c12-7-1-2-9(15-5-7)16-11(18)10-8(6-17)13-3-4-14-10/h1-5,17H,6H2,(H,15,16,18)
InChIKey:
QJFHWDHWEUEANY-UHFFFAOYSA-N

Cite this record

CBID:164584 http://www.chembase.cn/molecule-164584.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(5-chloropyridin-2-yl)-3-(hydroxymethyl)pyrazine-2-carboxamide
IUPAC Traditional name
N-(5-chloropyridin-2-yl)-3-(hydroxymethyl)pyrazine-2-carboxamide
Synonyms
N-(5-Chloro-2-pyridinyl)-3-(hydroxymethyl)-2-pyrazinecarboxamide
CAS Number
1122549-43-2
PubChem SID
162258719
PubChem CID
71314809

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C380660 external link Add to cart
PubChem 71314809 external link
Data Source Data ID Price
TRC
C380660 external link Add to cart Please log in.
Data Source Data ID
PubChem 71314809 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.564442  H Acceptors
H Donor LogD (pH = 5.5) 0.310223 
LogD (pH = 7.4) 0.28329873  Log P 0.310588 
Molar Refractivity 66.1608 cm3 Polarizability 24.699612 Å3
Polar Surface Area 88.0 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
Pale Yellow Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C380660 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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