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508169-18-4 molecular structure
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chloromethyl 6-(5-chloropyridin-2-yl)-7-oxo-5H,6H,7H-pyrrolo[3,4-b]pyrazin-5-yl carbonate

ChemBase ID: 164425
Molecular Formular: C13H8Cl2N4O4
Molecular Mass: 355.13302
Monoisotopic Mass: 353.99226012
SMILES and InChIs

SMILES:
c1cnc2c(n1)C(=O)N(C2OC(=O)OCCl)c1ncc(cc1)Cl
Canonical SMILES:
ClCOC(=O)OC1N(c2ccc(cn2)Cl)C(=O)c2c1nccn2
InChI:
InChI=1S/C13H8Cl2N4O4/c14-6-22-13(21)23-12-10-9(16-3-4-17-10)11(20)19(12)8-2-1-7(15)5-18-8/h1-5,12H,6H2
InChIKey:
LTLOOQRIMYDJAP-UHFFFAOYSA-N

Cite this record

CBID:164425 http://www.chembase.cn/molecule-164425.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
chloromethyl 6-(5-chloropyridin-2-yl)-7-oxo-5H,6H,7H-pyrrolo[3,4-b]pyrazin-5-yl carbonate
IUPAC Traditional name
chloromethyl 6-(5-chloropyridin-2-yl)-7-oxo-5H-pyrrolo[3,4-b]pyrazin-5-yl carbonate
Synonyms
Chloromethyl Carbonic Acid 6-(5-chloro-2-pyridinyl)-6,7-dihydro-7-oxo-5H-pyrrolo[3,4-b]pyrazin-5-yl Ester
N-Desmethyl Zopicolone
7-Chloromethyloxy-carbonyloxy-6-(5-chloropyridin-2-yl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyrazin-5-one
CAS Number
508169-18-4
PubChem SID
162258560
PubChem CID
11210448

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C369268 external link Add to cart
PubChem 11210448 external link
Data Source Data ID Price
TRC
C369268 external link Add to cart Please log in.
Data Source Data ID
PubChem 11210448 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.450795  H Acceptors
H Donor LogD (pH = 5.5) 2.0786629 
LogD (pH = 7.4) 2.078661  Log P 2.078665 
Molar Refractivity 77.6283 cm3 Polarizability 30.532303 Å3
Polar Surface Area 94.51 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
Dichloromethane expand Show data source
Dimethyl Sulfoxide expand Show data source
Methanol expand Show data source
Apperance
Off-White Solid expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C369268 external link
Zoplicone intermediate.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Koeller, K., et al.: Nature, 409, 232 (2001)
  • • Terreni, M., et al.: Bioorg. Med. Chem. Lett., 18, 2429 (2001)
  • • Wegman, M., et al.: Biotechnol. Bioeng. 79, 356 (2002)
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PATENTS

PATENTS

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INTERNET

INTERNET

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