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3034-42-2 molecular structure
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1-methyl-5-nitro-1H-imidazole

ChemBase ID: 68238
Molecular Formular: C4H5N3O2
Molecular Mass: 127.1014
Monoisotopic Mass: 127.03817642
SMILES and InChIs

SMILES:
c1ncc(n1C)[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)c1cncn1C
InChI:
InChI=1S/C4H5N3O2/c1-6-3-5-2-4(6)7(8)9/h2-3H,1H3
InChIKey:
JLZXSFPSJJMRIX-UHFFFAOYSA-N

Cite this record

CBID:68238 http://www.chembase.cn/molecule-68238.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-5-nitro-1H-imidazole
IUPAC Traditional name
1-methyl-5-nitroimidazole
Synonyms
1-Methyl-5-nitroimidazole
1-Methyl-5-nitro-1H-imidazole
1-Methyl-5-nitroimidazole
1-甲基-5-硝基咪唑
CAS Number
3034-42-2
EC Number
221-225-2
MDL Number
MFCD00126968
Beilstein Number
123550
PubChem SID
162033970
24890002
PubChem CID
18210

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.107604586  LogD (pH = 7.4) 0.107725516 
Log P 0.10772706  Molar Refractivity 29.4833 cm3
Polarizability 10.921649 Å3 Polar Surface Area 60.96 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
Pale Yellow Solid expand Show data source
Melting Point
54-57 °C expand Show data source
55-57°C expand Show data source
Storage Condition
Refrigerator expand Show data source
Storage Warning
IRRITANT expand Show data source
RTECS
NI7530000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
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
TSCA Listed
false expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
>97.0% (HPLC) expand Show data source
95+% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C4H5N3O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 94489 external link
Packaging
1, 5 g in glass bottle
Toronto Research Chemicals - M323760 external link
Used in the synthesis of new 5-nitroimidazoles as potential antibacterial drugs via VNS procedure.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Cudmore, S., et al.: Clin. Microbiol. Rev., 17, 783 (2004)
  • • Upcroft, J., et al.: Antimicrob. Agents Chemother., 50, 344 (2004)
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PATENTS

PATENTS

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INTERNET

INTERNET

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