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151851-70-6 molecular structure
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4-({[(5S)-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: 168280
Molecular Formular: C17H17ClN6O4
Molecular Mass: 404.80768
Monoisotopic Mass: 404.09998073
SMILES and InChIs

SMILES:
c1cnc2c(n1)C(=O)N([C@H]2OC(=O)N1CC[N+](CC1)(C)[O-])c1ncc(cc1)Cl
Canonical SMILES:
Clc1ccc(nc1)N1[C@@H](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/t16-/m0/s1
InChIKey:
IPTIKKTXLHVRKN-INIZCTEOSA-N

Cite this record

CBID:168280 http://www.chembase.cn/molecule-168280.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-({[(5S)-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-({[(5S)-6-(5-chloropyridin-2-yl)-7-oxo-5H-pyrrolo[3,4-b]pyrazin-5-yl]oxy}carbonyl)-1-methylpiperazin-1-ium-1-olate
Synonyms
(S)-(+)-Zopiclone N-Oxide
Eszopiclone N-Oxide
CAS Number
151851-70-6
PubChem SID
162262412
PubChem CID
40580555

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC E889155 external link Add to cart
PubChem 40580555 external link
Data Source Data ID Price
TRC
E889155 external link Add to cart Please log in.
Data Source Data ID
PubChem 40580555 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
Methanol expand Show data source
Apperance
Pale Yellow Solid expand Show data source
Melting Point
188-190°C (dec) expand Show data source
Storage Condition
Hygroscopic, -20°C Freezer, Under Inert Atmosphere 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 - E889155 external link
A metabolite of Eszopiclone.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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