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227622-73-3 molecular structure
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bis(1-(2-methyl-5-nitro-1H-imidazol-1-yl)propan-2-ol) hydrate

ChemBase ID: 157702
Molecular Formular: C14H24N6O7
Molecular Mass: 388.37636
Monoisotopic Mass: 388.17064714
SMILES and InChIs

SMILES:
Cc1ncc(n1CC(C)O)[N+](=O)[O-].Cc1ncc(n1CC(C)O)[N+](=O)[O-].O
Canonical SMILES:
CC(Cn1c(C)ncc1[N+](=O)[O-])O.CC(Cn1c(C)ncc1[N+](=O)[O-])O.O
InChI:
InChI=1S/2C7H11N3O3.H2O/c2*1-5(11)4-9-6(2)8-3-7(9)10(12)13;/h2*3,5,11H,4H2,1-2H3;1H2
InChIKey:
LPCFEXQLJSCCMQ-UHFFFAOYSA-N

Cite this record

CBID:157702 http://www.chembase.cn/molecule-157702.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bis(1-(2-methyl-5-nitro-1H-imidazol-1-yl)propan-2-ol) hydrate
IUPAC Traditional name
bis(secnidazole) hydrate
Synonyms
Secnidazole hemihydrate
α,2-Dimethyl-5-nitro-1H-imidazole-1-ethanol hemihydrate
(RS)-1-(2-Methyl-5-nitroimidazol-1-yl)-2-propanol hemihydrate
CAS Number
227622-73-3
MDL Number
MFCD20264913
Beilstein Number
8791511
PubChem SID
162251839
PubChem CID
71312597

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
35382 external link Add to cart Please log in.
Data Source Data ID
PubChem 71312597 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.158427  H Acceptors
H Donor LogD (pH = 5.5) -0.0442613 
LogD (pH = 7.4) -0.04275446  Log P -0.0427352 
Molar Refractivity 45.6393 cm3 Polarizability 16.981556 Å3
Polar Surface Area 83.87 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
63 expand Show data source
Safety Statements
36/37 expand Show data source
GHS Pictograms
GHS08 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H361d expand Show data source
GHS Precautionary statements
P281 expand Show data source
Grade
VETRANAL™, analytical standard expand Show data source
Empirical Formula (Hill Notation)
C7H11N3O3 · 0.5H2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 35382 external link
Legal Information
VETRANAL is a trademark of Sigma-Aldrich Co. LLC

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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