Home > Compound List > Compound details
148891-53-6 molecular structure
click picture or here to close

6-(5-chloropyridin-2-yl)-5H,6H,7H-pyrrolo[3,4-b]pyrazin-5-one

ChemBase ID: 177484
Molecular Formular: C11H7ClN4O
Molecular Mass: 246.65248
Monoisotopic Mass: 246.03083854
SMILES and InChIs

SMILES:
c1cnc2c(n1)C(=O)N(C2)c1ncc(cc1)Cl
Canonical SMILES:
Clc1ccc(nc1)N1Cc2c(C1=O)nccn2
InChI:
InChI=1S/C11H7ClN4O/c12-7-1-2-9(15-5-7)16-6-8-10(11(16)17)14-4-3-13-8/h1-5H,6H2
InChIKey:
ZWMNDASTKOEZHE-UHFFFAOYSA-N

Cite this record

CBID:177484 http://www.chembase.cn/molecule-177484.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(5-chloropyridin-2-yl)-5H,6H,7H-pyrrolo[3,4-b]pyrazin-5-one
IUPAC Traditional name
6-(5-chloropyridin-2-yl)-7H-pyrrolo[3,4-b]pyrazin-5-one
Synonyms
6-(5-Chloro-2-pyridinyl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyrazin-5-one
Eszopiclone Impurity C
RP 48497 (Eszopiclone Impurity C)
CAS Number
148891-53-6
PubChem SID
164233394
PubChem CID
46782904

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC R700900 external link Add to cart
PubChem 46782904 external link
Data Source Data ID Price
TRC
R700900 external link Add to cart Please log in.
Data Source Data ID
PubChem 46782904 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.268432  H Acceptors
H Donor LogD (pH = 5.5) 0.69322705 
LogD (pH = 7.4) 0.6932252  Log P 0.6932311 
Molar Refractivity 61.0154 cm3 Polarizability 23.316803 Å3
Polar Surface Area 58.98 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Apperance
Yellow Solid expand Show data source
Melting Point
226-228°C expand Show data source
Storage Condition
Refrigerator 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 - R700900 external link
Eszopiclone Impurity C.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Vire, J.C., et al.: Talanta, 40, 313 (1993)
  • • Sha, Yu., et al.: Molecules, 13, 1817 (1993)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle