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13230-19-8 molecular structure
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1-[2-(ethylsulfanyl)ethyl]-2-methyl-4-nitro-1H-imidazole

ChemBase ID: 168769
Molecular Formular: C8H13N3O2S
Molecular Mass: 215.27272
Monoisotopic Mass: 215.07284767
SMILES and InChIs

SMILES:
c1n(c(nc1[N+](=O)[O-])C)CCSCC
Canonical SMILES:
[O-][N+](=O)c1cn(c(n1)C)CCSCC
InChI:
InChI=1S/C8H13N3O2S/c1-3-14-5-4-10-6-8(11(12)13)9-7(10)2/h6H,3-5H2,1-2H3
InChIKey:
URMLZBFXWXJFTF-UHFFFAOYSA-N

Cite this record

CBID:168769 http://www.chembase.cn/molecule-168769.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[2-(ethylsulfanyl)ethyl]-2-methyl-4-nitro-1H-imidazole
IUPAC Traditional name
1-[2-(ethylsulfanyl)ethyl]-2-methyl-4-nitroimidazole
Synonyms
1-[2-(Ethylthio)ethyl]-2-methyl-4-nitroimidazole
1-[2-(Ethylthio)ethyl]-2-methyl-4-nitro-1H-imidazole
CAS Number
13230-19-8
PubChem SID
162262901
PubChem CID
14930371

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC E926765 external link Add to cart
PubChem 14930371 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 14930371 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7813551  LogD (pH = 7.4) 1.7813574 
Log P 1.7813574  Molar Refractivity 57.9121 cm3
Polarizability 21.187748 Å3 Polar Surface Area 63.64 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - E926765 external link
1-[2-(Ethylthio)ethyl]-2-methyl-4-nitro-1H-imidazole is an impurity of Tinidazole (T443900).

REFERENCES

REFERENCES

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  • • Patel, R.B., et al.: Indian Drugs, 18, 76 (1980)
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PATENTS

PATENTS

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INTERNET

INTERNET

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