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842972-47-8 molecular structure
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2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}acetic acid

ChemBase ID: 17204
Molecular Formular: C7H6N4O3
Molecular Mass: 194.14754
Monoisotopic Mass: 194.04399007
SMILES and InChIs

SMILES:
n12c(ccc(n1)OCC(=O)O)nnc2
Canonical SMILES:
OC(=O)COc1ccc2n(n1)cnn2
InChI:
InChI=1S/C7H6N4O3/c12-7(13)3-14-6-2-1-5-9-8-4-11(5)10-6/h1-2,4H,3H2,(H,12,13)
InChIKey:
KCCUGNPBQXGXGB-UHFFFAOYSA-N

Cite this record

CBID:17204 http://www.chembase.cn/molecule-17204.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}acetic acid
IUPAC Traditional name
{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}acetic acid
Synonyms
([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetic acid
([1,2,4]Triazolo[4,3-b]pyridazin-6-yloxy)-acetic acid
([1,2,4]Triazolo[4,3-b]pyridazin-6-yloxy)acetic acid
CAS Number
842972-47-8
MDL Number
MFCD06255200
PubChem SID
160980511
PubChem CID
3159674

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3159674 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.7394538  H Acceptors
H Donor LogD (pH = 5.5) -3.1285255 
LogD (pH = 7.4) -3.8945  Log P -0.6176182 
Molar Refractivity 56.8511 cm3 Polarizability 16.606035 Å3
Polar Surface Area 89.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Empirical Formula (Hill Notation)
C7H6N4O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - CBR00450 external link
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.
Legal Information
Product of ChemBridge Corp.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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