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107866-54-6 molecular structure
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1-{1H-[1,2,3]triazolo[4,5-b]pyridin-1-yl}ethan-1-one

ChemBase ID: 149840
Molecular Formular: C7H6N4O
Molecular Mass: 162.14874
Monoisotopic Mass: 162.05416083
SMILES and InChIs

SMILES:
CC(=O)n1c2cccnc2nn1
Canonical SMILES:
CC(=O)n1nnc2c1cccn2
InChI:
InChI=1S/C7H6N4O/c1-5(12)11-6-3-2-4-8-7(6)9-10-11/h2-4H,1H3
InChIKey:
SDYATKOQVBKTLQ-UHFFFAOYSA-N

Cite this record

CBID:149840 http://www.chembase.cn/molecule-149840.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{1H-[1,2,3]triazolo[4,5-b]pyridin-1-yl}ethan-1-one
IUPAC Traditional name
1-{[1,2,3]triazolo[4,5-b]pyridin-1-yl}ethanone
Synonyms
1-Acetyl-1H-1,2,3-triazolo[4,5-b]pyridine
1-乙酰-1H-1,2,3-三唑[4,5-b]吡啶
CAS Number
107866-54-6
MDL Number
MFCD00075383
PubChem SID
24861475
162244002
PubChem CID
702889

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
347272 external link Add to cart Please log in.
Data Source Data ID
PubChem 702889 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.812874  H Acceptors
H Donor LogD (pH = 5.5) -0.27157658 
LogD (pH = 7.4) -0.27157658  Log P -0.27157658 
Molar Refractivity 42.7443 cm3 Polarizability 15.992138 Å3
Polar Surface Area 60.67 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
116-118 °C(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C7H6N4O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 347272 external link
Packaging
1 g in glass bottle
Application
Reactant for:
• Solid-phase synthesis of carpanone-based inhibitors of exocytosis from Golgi apparatus1
• Preparation selective cyclooxygenase-2 (COX-2) inactivators2
• Acetylation of amines3

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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