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1203499-35-7 molecular structure
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6-ethynylfuro[3,2-b]pyridine

ChemBase ID: 50654
Molecular Formular: C9H5NO
Molecular Mass: 143.1421
Monoisotopic Mass: 143.03711379
SMILES and InChIs

SMILES:
c1c(cc2c(n1)cco2)C#C
Canonical SMILES:
C#Cc1cnc2c(c1)occ2
InChI:
InChI=1S/C9H5NO/c1-2-7-5-9-8(10-6-7)3-4-11-9/h1,3-6H
InChIKey:
JUJFZXIEHAJRBN-UHFFFAOYSA-N

Cite this record

CBID:50654 http://www.chembase.cn/molecule-50654.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-ethynylfuro[3,2-b]pyridine
IUPAC Traditional name
6-ethynylfuro[3,2-b]pyridine
Synonyms
6-Ethynylfuro[3,2-b]pyridine
6-Ethynylfuro[3,2-b]pyridine
CAS Number
1203499-35-7
MDL Number
MFCD13176655
PubChem SID
162055417
PubChem CID
46737949

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 46737949 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.4511282  LogD (pH = 7.4) 1.4513792 
Log P 1.4513824  Molar Refractivity 37.5425 cm3
Polarizability 16.409517 Å3 Polar Surface Area 26.03 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)
C9H5NO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE001193 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

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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