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888504-28-7 molecular structure
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potassium 5-methyl-1,3,4-oxadiazole-2-carboxylate

ChemBase ID: 136643
Molecular Formular: C4H3KN2O3
Molecular Mass: 166.17652
Monoisotopic Mass: 165.97807365
SMILES and InChIs

SMILES:
Cc1nnc(o1)C(=O)[O-].[K+]
Canonical SMILES:
[O-]C(=O)c1nnc(o1)C.[K+]
InChI:
InChI=1S/C4H4N2O3.K/c1-2-5-6-3(9-2)4(7)8;/h1H3,(H,7,8);/q;+1/p-1
InChIKey:
BRHMYHXNUGVBCU-UHFFFAOYSA-M

Cite this record

CBID:136643 http://www.chembase.cn/molecule-136643.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
potassium 5-methyl-1,3,4-oxadiazole-2-carboxylate
IUPAC Traditional name
potassium 5-methyl-1,3,4-oxadiazole-2-carboxylate
Synonyms
5-Methyl-1,3,4-oxadiazole-2-carboxylic acid potassium salt
Potassium 5-methyl-1,3,4-oxadiazole-2-carboxylate
Oxadiazole Potassim Salt
5-Methyl-1,3,4-oxadiazole-2-carboxylic Acid, Potassium Salt
CAS Number
888504-28-7
MDL Number
MFCD08060085
PubChem SID
162230913
PubChem CID
24820502

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 24820502 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.598464  H Acceptors
H Donor LogD (pH = 5.5) -3.6973565 
LogD (pH = 7.4) -4.393984  Log P -0.8871219 
Molar Refractivity 38.9948 cm3 Polarizability 9.736218 Å3
Polar Surface Area 79.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Water expand Show data source
Apperance
Off-White Solid expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Purity
95+% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C4H3KN2O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - CBR01107 external link
Legal Information
Product of ChemBridge Corp.
Other Notes
Please note that Sigma-Aldrich does not collect analytical data for AldrichCPR products and that all sales are final.All AldrichCPR products, and other building blocks or screening compounds that are part of this collection, are also available as custom packaged libraries - for more details about this service or for further information on this product, please contact us at AldrichCPR@sial.com
Toronto Research Chemicals - M320610 external link
An intermediate in the preparation of HIV-integrase inhibitors

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Summa, V., et al.: J. Med. Chem., 51, 5843 (2008)
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PATENTS

PATENTS

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INTERNET

INTERNET

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