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5006-69-9 molecular structure
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2-(4-nitro-1H-imidazol-1-yl)ethan-1-ol

ChemBase ID: 175246
Molecular Formular: C5H7N3O3
Molecular Mass: 157.12738
Monoisotopic Mass: 157.0487411
SMILES and InChIs

SMILES:
c1(cn(cn1)CCO)[N+](=O)[O-]
Canonical SMILES:
OCCn1cnc(c1)[N+](=O)[O-]
InChI:
InChI=1S/C5H7N3O3/c9-2-1-7-3-5(6-4-7)8(10)11/h3-4,9H,1-2H2
InChIKey:
NIHGAGCAEFVICG-UHFFFAOYSA-N

Cite this record

CBID:175246 http://www.chembase.cn/molecule-175246.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-nitro-1H-imidazol-1-yl)ethan-1-ol
IUPAC Traditional name
2-(4-nitroimidazol-1-yl)ethanol
Synonyms
4-Nitroimidazole-1-ethanol
4-Nitro-1H-imidazole-1-ethanol
CAS Number
5006-69-9
PubChem SID
164231156
PubChem CID
2783816

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC N496225 external link Add to cart
PubChem 2783816 external link
Data Source Data ID Price
TRC
N496225 external link Add to cart Please log in.
Data Source Data ID
PubChem 2783816 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.451984  H Acceptors
H Donor LogD (pH = 5.5) -0.07720895 
LogD (pH = 7.4) -0.077208444  Log P -0.07720844 
Molar Refractivity 37.84 cm3 Polarizability 13.438022 Å3
Polar Surface Area 83.87 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
Dichloromethane expand Show data source
Dimethyl Sulfoxide expand Show data source
Ethyl Acetate. expand Show data source
Apperance
Yellow Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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