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936-05-0 molecular structure
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(1-methyl-5-nitro-1H-imidazol-2-yl)methanol

ChemBase ID: 157528
Molecular Formular: C5H7N3O3
Molecular Mass: 157.12738
Monoisotopic Mass: 157.0487411
SMILES and InChIs

SMILES:
Cn1c(cnc1CO)[N+](=O)[O-]
Canonical SMILES:
OCc1ncc(n1C)[N+](=O)[O-]
InChI:
InChI=1S/C5H7N3O3/c1-7-4(3-9)6-2-5(7)8(10)11/h2,9H,3H2,1H3
InChIKey:
JSAQDPJIVQMBAY-UHFFFAOYSA-N

Cite this record

CBID:157528 http://www.chembase.cn/molecule-157528.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1-methyl-5-nitro-1H-imidazol-2-yl)methanol
IUPAC Traditional name
(1-methyl-5-nitroimidazol-2-yl)methanol
Synonyms
1-Methyl-5-nitro-1H-imidazole-2-methanol
1-Methyl-2-hydroxymethyl-5-nitroimidazole
1-Methyl-5-nitro-2-imidazolemethanol
2-Hydroxymethyl-1-methyl-5-nitroimidazole
HMMNI
Hydroxy Dimetridazole
2-Hydroxymethyl-1-methyl-5-nitro-1H-imidazole
HMMNI
1-methyl-5-nitro-1h-imidazole-2-methanol
(1-Methyl-5-nitro-1H-imidazol-2-yl)methanol
羟甲基甲硝咪唑
CAS Number
936-05-0
EC Number
213-312-9
MDL Number
MFCD00159675
PubChem SID
162251665
24860761
PubChem CID
557356

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.804355  H Acceptors
H Donor LogD (pH = 5.5) -0.58647025 
LogD (pH = 7.4) -0.5864566  Log P -0.58645624 
Molar Refractivity 35.6262 cm3 Polarizability 13.432556 Å3
Polar Surface Area 81.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
Pale Yellow Solid expand Show data source
Melting Point
110-112°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
Grade
VETRANAL™, analytical standard expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C5H7N3O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 34003 external link
Legal Information
VETRANAL is a trademark of Sigma-Aldrich Co. LLC
Toronto Research Chemicals - H825245 external link
A metabolite of Dimetridazole (D479660).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Voogd, C., et al.: Mutat. Res., 86, 243 (1981)
  • • Polzer, J., et al.: Anal. Chim. Acta., 529, 299 (1981)
  • • Mohamed, R., et al.: J. Agric .Food Chem., 56, 3500 (1981)
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PATENTS

PATENTS

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INTERNET

INTERNET

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