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5093-64-1 molecular structure
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N-(5-nitropyridin-2-yl)acetamide

ChemBase ID: 10295
Molecular Formular: C7H7N3O3
Molecular Mass: 181.14878
Monoisotopic Mass: 181.0487411
SMILES and InChIs

SMILES:
c1c(ncc(c1)[N+](=O)[O-])NC(=O)C
Canonical SMILES:
CC(=O)Nc1ccc(cn1)[N+](=O)[O-]
InChI:
InChI=1S/C7H7N3O3/c1-5(11)9-7-3-2-6(4-8-7)10(12)13/h2-4H,1H3,(H,8,9,11)
InChIKey:
XKAASKOXADTLIG-UHFFFAOYSA-N

Cite this record

CBID:10295 http://www.chembase.cn/molecule-10295.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(5-nitropyridin-2-yl)acetamide
IUPAC Traditional name
N-(5-nitropyridin-2-yl)acetamide
Synonyms
2-Acetamido-5-nitropyridine
2-Acetamido-5-nitropyridine
2-乙酸胺基-5-硝基吡啶
2-乙酰胺基-5-硝基吡啶
CAS Number
5093-64-1
MDL Number
MFCD00833973
Beilstein Number
162973
PubChem SID
24882517
160973602
PubChem CID
345125

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.795346  H Acceptors
H Donor LogD (pH = 5.5) 0.5277251 
LogD (pH = 7.4) 0.5277089  Log P 0.52772546 
Molar Refractivity 45.3981 cm3 Polarizability 16.305399 Å3
Polar Surface Area 85.13 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
197-200°C expand Show data source
198-199°C expand Show data source
198-202°C expand Show data source
199-203 °C(lit.) expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
37/38-41 expand Show data source
Safety Statements
26-36/37/39 expand Show data source
26-37/39 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H315-H317-H318-H335 expand Show data source
H318-H315-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C7H7N3O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 632848 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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