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64678-69-9 molecular structure
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1-(2H3)methyl-2-methyl-5-nitro-1H-imidazole

ChemBase ID: 157031
Molecular Formular: C5H7N3O2
Molecular Mass: 141.12798
Monoisotopic Mass: 141.05382648
SMILES and InChIs

SMILES:
Cn1c(ncc1[N+](=O)[O-])C
Canonical SMILES:
[O-][N+](=O)c1cnc(n1C)C
InChI:
InChI=1S/C5H7N3O2/c1-4-6-3-5(7(4)2)8(9)10/h3H,1-2H3
InChIKey:
IBXPYPUJPLLOIN-UHFFFAOYSA-N

Cite this record

CBID:157031 http://www.chembase.cn/molecule-157031.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2H3)methyl-2-methyl-5-nitro-1H-imidazole
IUPAC Traditional name
1-(2H3)methyl-2-methyl-5-nitroimidazole
Synonyms
2-Methyl-1-(methyl-d3)-5-nitro-1H-imidazole
Dimetridazol-d3
2-甲基-1-(甲基-d3)-5-硝基咪唑
二甲硝咪唑-d3
CAS Number
64678-69-9
MDL Number
MFCD09265282
PubChem SID
24861014
162251168
PubChem CID
16212238

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
34196 external link Add to cart Please log in.
Data Source Data ID
PubChem 16212238 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.2290861  LogD (pH = 7.4) 0.23077026 
Log P 0.23079179  Molar Refractivity 34.9282 cm3
Polarizability 12.733427 Å3 Polar Surface Area 63.64 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Mass Shift
M+3 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
26-36 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
Eyeshields, Gloves expand Show data source
Grade
analytical standard, for environmental analysis expand Show data source
Empirical Formula (Hill Notation)
C5D3H4N3O2 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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