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1171920-73-2 molecular structure
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3-{3-methyl-3H-imidazo[4,5-b]pyridin-6-yl}prop-2-yn-1-ol

ChemBase ID: 44989
Molecular Formular: C10H9N3O
Molecular Mass: 187.19796
Monoisotopic Mass: 187.07456192
SMILES and InChIs

SMILES:
c12c(n(cn1)C)ncc(c2)C#CCO
Canonical SMILES:
OCC#Cc1cnc2c(c1)ncn2C
InChI:
InChI=1S/C10H9N3O/c1-13-7-12-9-5-8(3-2-4-14)6-11-10(9)13/h5-7,14H,4H2,1H3
InChIKey:
NREKAEVUMVTRPE-UHFFFAOYSA-N

Cite this record

CBID:44989 http://www.chembase.cn/molecule-44989.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{3-methyl-3H-imidazo[4,5-b]pyridin-6-yl}prop-2-yn-1-ol
IUPAC Traditional name
3-{3-methylimidazo[4,5-b]pyridin-6-yl}prop-2-yn-1-ol
Synonyms
3-(3-Methyl-3H-imidazo[4,5-b]pyridin-6-yl)prop-2-yn-1-ol
3-(3-Methyl-3H-imidazo[4,5-b]pyridin-6-yl)-prop-2-yn-1-ol
3-(3-Methyl-3H-imidazo[4,5-b]pyridin-6-yl)prop-2-yn-1-ol
3-(3-Methyl-3H-imidazo[4,5-b]pyridin-6-yl)-2-propyn-1-ol
CAS Number
1171920-73-2
MDL Number
MFCD12922810
PubChem SID
162049752
PubChem CID
46737958

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.096  H Acceptors
H Donor LogD (pH = 5.5) 0.33900505 
LogD (pH = 7.4) 0.33945805  Log P 0.33946392 
Molar Refractivity 50.1087 cm3 Polarizability 19.887978 Å3
Polar Surface Area 50.94 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
Download expand Show data source
TSCA Listed
false expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C10H9N3O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - ADE001225 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 Adesis
Toronto Research Chemicals - M313200 external link
A dialkylated imidazopyridine derivative.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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