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43200-96-0 molecular structure
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4-({[6-(5-chloropyridin-2-yl)-7-oxo-5H,6H,7H-pyrrolo[3,4-b]pyrazin-5-yl]oxy}carbonyl)-1-methylpiperazin-1-ium-1-olate

ChemBase ID: 179677
Molecular Formular: C17H17ClN6O4
Molecular Mass: 404.80768
Monoisotopic Mass: 404.09998073
SMILES and InChIs

SMILES:
c1cnc2c(n1)C(=O)N(C2OC(=O)N1CC[N+](CC1)([O-])C)c1ncc(cc1)Cl
Canonical SMILES:
Clc1ccc(nc1)N1C(OC(=O)N2CC[N+](CC2)([O-])C)c2c(C1=O)nccn2
InChI:
InChI=1S/C17H17ClN6O4/c1-24(27)8-6-22(7-9-24)17(26)28-16-14-13(19-4-5-20-14)15(25)23(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3
InChIKey:
IPTIKKTXLHVRKN-UHFFFAOYSA-N

Cite this record

CBID:179677 http://www.chembase.cn/molecule-179677.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-({[6-(5-chloropyridin-2-yl)-7-oxo-5H,6H,7H-pyrrolo[3,4-b]pyrazin-5-yl]oxy}carbonyl)-1-methylpiperazin-1-ium-1-olate
IUPAC Traditional name
4-({[6-(5-chloropyridin-2-yl)-7-oxo-5H-pyrrolo[3,4-b]pyrazin-5-yl]oxy}carbonyl)-1-methylpiperazin-1-ium-1-olate
Synonyms
1-Piperazine-carboxylic Acid 4-Methyl-4-oxide 6-(5-Chloro-pyridin-2-yl)-7-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyrazin-5yl Ester
RP 29753
Eszopiclone Impurity A
Zopiclone N-Oxide (Eszopiclone Impurity A)
CAS Number
43200-96-0
PubChem SID
164235587
PubChem CID
162548

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC Z700510 external link Add to cart
PubChem 162548 external link
Data Source Data ID Price
TRC
Z700510 external link Add to cart Please log in.
Data Source Data ID
PubChem 162548 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.038308  H Acceptors
H Donor LogD (pH = 5.5) -0.3179507 
LogD (pH = 7.4) -0.31783465  Log P -0.31783214 
Molar Refractivity 97.9304 cm3 Polarizability 37.345844 Å3
Polar Surface Area 115.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
Off-White to Pale Beige Solid expand Show data source
Melting Point
>163°C (dec.) expand Show data source
Storage Condition
-20°C Freezer 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 - Z700510 external link
Eszopiclone impurity A.

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)
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PATENTS

PATENTS

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INTERNET

INTERNET

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