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5451-39-8 molecular structure
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2-(pyridin-2-yl)acetamide

ChemBase ID: 295987
Molecular Formular: C7H8N2O
Molecular Mass: 136.15122
Monoisotopic Mass: 136.06366289
SMILES and InChIs

SMILES:
c1ccnc(c1)CC(=O)N
Canonical SMILES:
NC(=O)Cc1ccccn1
InChI:
InChI=1S/C7H8N2O/c8-7(10)5-6-3-1-2-4-9-6/h1-4H,5H2,(H2,8,10)
InChIKey:
UXVCEKRAZBZVSL-UHFFFAOYSA-N

Cite this record

CBID:295987 http://www.chembase.cn/molecule-295987.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(pyridin-2-yl)acetamide
IUPAC Traditional name
2-pyridineacetamide
Synonyms
2-(2-Pyridyl)acetamide
2-Pyridineacetamide
吡啶-2-乙酰胺
CAS Number
5451-39-8
MDL Number
MFCD00087532
PubChem SID
180681518
PubChem CID
227129

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Alfa Aesar
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Data Source Data ID
PubChem 227129 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.656807  H Acceptors
H Donor LogD (pH = 5.5) -0.055033788 
LogD (pH = 7.4) -0.02812552  Log P -0.02777061 
Molar Refractivity 36.6589 cm3 Polarizability 14.321034 Å3
Polar Surface Area 55.98 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
118-120°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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