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16156-94-8 molecular structure
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2-[2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethoxy]ethan-1-ol

ChemBase ID: 170578
Molecular Formular: C8H13N3O4
Molecular Mass: 215.20652
Monoisotopic Mass: 215.09060591
SMILES and InChIs

SMILES:
c1(n(c(nc1)C)CCOCCO)[N+](=O)[O-]
Canonical SMILES:
OCCOCCn1c(C)ncc1[N+](=O)[O-]
InChI:
InChI=1S/C8H13N3O4/c1-7-9-6-8(11(13)14)10(7)2-4-15-5-3-12/h6,12H,2-5H2,1H3
InChIKey:
UGPDZGBXWBKFMT-UHFFFAOYSA-N

Cite this record

CBID:170578 http://www.chembase.cn/molecule-170578.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethoxy]ethan-1-ol
IUPAC Traditional name
2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]ethanol
Synonyms
2-[2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethoxy]ethanol
Metronidazole Impurity F
2-[2-(2-Methyl-5-nitroimidazol-1-yl)ethoxy]ethanol
O-Hydroxyethyl Metronidazole
CAS Number
16156-94-8
PubChem SID
164226488
PubChem CID
204324

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC H942280 external link Add to cart
PubChem 204324 external link
Data Source Data ID Price
TRC
H942280 external link Add to cart Please log in.
Data Source Data ID
PubChem 204324 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.121206  H Acceptors
H Donor LogD (pH = 5.5) -0.5078193 
LogD (pH = 7.4) -0.5063051  Log P -0.5062857 
Molar Refractivity 52.264 cm3 Polarizability 19.557808 Å3
Polar Surface Area 93.1 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 - H942280 external link
O-Hydroxyethyl Metronidazole is the hydroxy ethyl analogue and impurity of the antiprotozoal agent Metronidazole (M338880). O-Hydroxyethyl Metronidazole as well as other 1-substituted-2-methyl-5-nitroimidazoles showed potential antitrichomonal activity.

REFERENCES

REFERENCES

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  • • Kajfez, F. et al.: J. Med. Chem., 11, 167 (1968)
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PATENTS

PATENTS

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INTERNET

INTERNET

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