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28485-18-9 molecular structure
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2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-sulfonyl chloride

ChemBase ID: 24713
Molecular Formular: C4H3ClN2O4S
Molecular Mass: 210.59562
Monoisotopic Mass: 209.95020527
SMILES and InChIs

SMILES:
c1(S(=O)(=O)Cl)c(=O)[nH]c(=O)[nH]c1
Canonical SMILES:
O=c1[nH]c(=O)[nH]cc1S(=O)(=O)Cl
InChI:
InChI=1S/C4H3ClN2O4S/c5-12(10,11)2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)
InChIKey:
FQHNJCWWBKYCJW-UHFFFAOYSA-N

Cite this record

CBID:24713 http://www.chembase.cn/molecule-24713.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-sulfonyl chloride
IUPAC Traditional name
2,4-dioxo-1,3-dihydropyrimidine-5-sulfonyl chloride
Synonyms
2,4-Dioxo-1,2,3,4-tetrahydropyrimidine-5-sulfonyl chloride
2,4-Dioxo-1,2,3,4-tetrahydropyrimidine-5-sulfonyl chloride
2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinesulfonyl chloride
2,4-二羰基-1,2,3,4-四氢嘧啶-5-磺酰氯
CAS Number
28485-18-9
MDL Number
MFCD20502674
MFCD06655485
PubChem SID
160988020
PubChem CID
234620

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.383643  H Acceptors
H Donor LogD (pH = 5.5) -0.8528079 
LogD (pH = 7.4) -0.89463854  Log P -0.852247 
Molar Refractivity 40.15 cm3 Polarizability 16.052486 Å3
Polar Surface Area 92.34 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
155 - 157°C expand Show data source
Partition Coefficient
-0.899 expand Show data source
Hydrophobicity(logP)
-3.028 expand Show data source
Storage Warning
IRRITANT expand Show data source
Moisture Sensitive expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
UN3261 expand Show data source
MSDS Link
Download expand Show data source
Hazard Class
8 expand Show data source
Packing Group
II expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
23-26-36/37/39-45 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Hazard statements
H314-H318 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501 expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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