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54828-05-6 molecular structure
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1-methyl-4-nitro-1H-imidazole-5-carboxylic acid

ChemBase ID: 174043
Molecular Formular: C5H5N3O4
Molecular Mass: 171.1109
Monoisotopic Mass: 171.02800566
SMILES and InChIs

SMILES:
n1c(c(n(c1)C)C(=O)O)[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)c1ncn(c1C(=O)O)C
InChI:
InChI=1S/C5H5N3O4/c1-7-2-6-4(8(11)12)3(7)5(9)10/h2H,1H3,(H,9,10)
InChIKey:
XYGGCGCFZDEPOI-UHFFFAOYSA-N

Cite this record

CBID:174043 http://www.chembase.cn/molecule-174043.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-4-nitro-1H-imidazole-5-carboxylic acid
IUPAC Traditional name
3-methyl-5-nitroimidazole-4-carboxylic acid
Synonyms
1-Methyl-4-nitro-5-imidazolecarboxylic Acid
NSC 270854
1-Methyl-4-nitro-1H-imidazole-5-carboxylic Acid
CAS Number
54828-05-6
PubChem SID
164229953
PubChem CID
245313

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M323748 external link Add to cart
PubChem 245313 external link
Data Source Data ID Price
TRC
M323748 external link Add to cart Please log in.
Data Source Data ID
PubChem 245313 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4905474  H Acceptors
H Donor LogD (pH = 5.5) -1.8102877 
LogD (pH = 7.4) -3.1877108  Log P 0.19047761 
Molar Refractivity 38.6814 cm3 Polarizability 13.4644 Å3
Polar Surface Area 100.94 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dimethyl Sulfoxide expand Show data source
Methanol, expand Show data source
Apperance
Off-White to Pale Yellow Solid expand Show data source
Melting Point
163-164°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M323748 external link
A derivative of imidazole used in the synthesis of heteroxanthine.

REFERENCES

REFERENCES

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  • • Sarasin, J., et al.: Helv. Chim. Acta, 7, 713 (1924)
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PATENTS

PATENTS

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INTERNET

INTERNET

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