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141776-32-1 molecular structure
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1-(4,6-dimethoxypyrimidin-2-yl)-3-{[2-(ethanesulfonyl)imidazo[1,2-a]pyridin-3-yl]sulfonyl}urea

ChemBase ID: 156874
Molecular Formular: C16H18N6O7S2
Molecular Mass: 470.48012
Monoisotopic Mass: 470.06783895
SMILES and InChIs

SMILES:
CCS(=O)(=O)c1c(n2ccccc2n1)S(=O)(=O)NC(=O)Nc1nc(cc(n1)OC)OC
Canonical SMILES:
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1n2ccccc2nc1S(=O)(=O)CC
InChI:
InChI=1S/C16H18N6O7S2/c1-4-30(24,25)13-14(22-8-6-5-7-10(22)17-13)31(26,27)21-16(23)20-15-18-11(28-2)9-12(19-15)29-3/h5-9H,4H2,1-3H3,(H2,18,19,20,21,23)
InChIKey:
RBSXHDIPCIWOMG-UHFFFAOYSA-N

Cite this record

CBID:156874 http://www.chembase.cn/molecule-156874.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4,6-dimethoxypyrimidin-2-yl)-3-{[2-(ethanesulfonyl)imidazo[1,2-a]pyridin-3-yl]sulfonyl}urea
IUPAC Traditional name
1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(ethanesulfonyl)imidazo[1,2-a]pyridin-3-ylsulfonyl]urea
Synonyms
1-(4,6-Dimethoxypyrimidin-2-yl)-3-(2-ethylsulfonylimidazol[1,2-a]pyridin-3-ylsulfonyl)urea
Sulfosulfuron
1-(4,6-二甲氧嘧啶-2-基)-3-(2-乙基磺酰基咪唑[1,2-a]-3-吡啶基磺酰基)脲
磺酰磺隆
CAS Number
141776-32-1
MDL Number
MFCD04034670
PubChem SID
162251011
24860100
PubChem CID
86426

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
33307 external link Add to cart Please log in.
Data Source Data ID
PubChem 86426 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.0069084  H Acceptors 10 
H Donor LogD (pH = 5.5) 0.44141996 
LogD (pH = 7.4) -0.0057788887  Log P 0.9237899 
Molar Refractivity 111.1917 cm3 Polarizability 42.625 Å3
Polar Surface Area 170.95 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
RTECS
NJ5808500 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
UN Number
3077 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
50/53 expand Show data source
Safety Statements
60-61 expand Show data source
GHS Pictograms
GHS09 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H410 expand Show data source
GHS Precautionary statements
P273-P501 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
RID/ADR
UN 3077 9/PG 3 expand Show data source
Grade
PESTANAL®, analytical standard expand Show data source
Empirical Formula (Hill Notation)
C16H18N6O7S2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 33307 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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