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140-40-9 molecular structure
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N-(5-nitro-1,3-thiazol-2-yl)acetamide

ChemBase ID: 110578
Molecular Formular: C5H5N3O3S
Molecular Mass: 187.1765
Monoisotopic Mass: 187.00516204
SMILES and InChIs

SMILES:
CC(=O)Nc1ncc(s1)[N+](=O)[O-]
Canonical SMILES:
CC(=O)Nc1ncc(s1)[N+](=O)[O-]
InChI:
InChI=1S/C5H5N3O3S/c1-3(9)7-5-6-2-4(12-5)8(10)11/h2H,1H3,(H,6,7,9)
InChIKey:
UJRRDDHEMZLWFI-UHFFFAOYSA-N

Cite this record

CBID:110578 http://www.chembase.cn/molecule-110578.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(5-nitro-1,3-thiazol-2-yl)acetamide
IUPAC Traditional name
2-acetamido-5-nitrothiazole
Synonyms
Nithiamide
2-ACETAMINO-5-NITROTHIAZOLE
N-(5-Nitro-2-thiazolyl)acetamide
2-Acetamido-5-nitrothiazole
醋胺硝唑
2-乙酰胺基-5-硝基噻唑
2-乙酸胺基-5-硝基噻唑
CAS Number
140-40-9
EC Number
205-414-7
MDL Number
MFCD00022438
Beilstein Number
167361
Merck Index
14410
PubChem SID
24860678
162088953
PubChem CID
8798

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.469186  H Acceptors
H Donor LogD (pH = 5.5) 0.6599747 
LogD (pH = 7.4) 0.6596274  Log P 0.6599791 
Molar Refractivity 41.0831 cm3 Polarizability 15.19653 Å3
Polar Surface Area 85.13 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Melting Point
ca 263°C dec. expand Show data source
RTECS
XJ1570000 expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) 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
22 expand Show data source
Safety Statements
36 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H301 expand Show data source
H302 expand Show data source
GHS Precautionary statements
P264-P270-P301+P310-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Target
Others expand Show data source
Purity
98% expand Show data source
Grade
VETRANAL™, analytical standard expand Show data source
Salt Data
Free Base expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C5H5N3O3S expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05215593 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 33978 external link
Legal Information
VETRANAL is a trademark of Sigma-Aldrich Co. LLC

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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