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113583-35-0 molecular structure
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2-methanesulfonyl-4,6-dimethoxypyrimidine

ChemBase ID: 28678
Molecular Formular: C7H10N2O4S
Molecular Mass: 218.2303
Monoisotopic Mass: 218.03612781
SMILES and InChIs

SMILES:
c1c(nc(nc1OC)S(=O)(=O)C)OC
Canonical SMILES:
COc1cc(OC)nc(n1)S(=O)(=O)C
InChI:
InChI=1S/C7H10N2O4S/c1-12-5-4-6(13-2)9-7(8-5)14(3,10)11/h4H,1-3H3
InChIKey:
ITDVJJVNAASTRS-UHFFFAOYSA-N

Cite this record

CBID:28678 http://www.chembase.cn/molecule-28678.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methanesulfonyl-4,6-dimethoxypyrimidine
IUPAC Traditional name
2-methanesulfonyl-4,6-dimethoxypyrimidine
Synonyms
2-Methanesulfonyl-4,6-dimethoxypyrimidine
4,6-Dimethoxy-2-(methylsulfonyl)pyrimidine
4,6-Dimethoxy-2-(methylsulphonyl)pyrimidine
4,6-Dimethoxy-2-(methylsulfonyl)pyrimidine
4,6-二甲氧基-2-(甲磺酰基)嘧啶
CAS Number
113583-35-0
MDL Number
MFCD00672151
PubChem SID
24874730
160991985
PubChem CID
838363

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.030228  H Acceptors
H Donor LogD (pH = 5.5) 0.44240254 
LogD (pH = 7.4) 0.44240254  Log P 0.44240254 
Molar Refractivity 50.2253 cm3 Polarizability 19.74428 Å3
Polar Surface Area 78.38 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
129-133 °C(lit.) expand Show data source
129-133°C expand Show data source
129-133°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) 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
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
96% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C7H10N2O4S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 549878 external link
Packaging
25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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