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1225185-00-1 molecular structure
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1-{[(methoxycarbonyl)azanidyl]sulfonyl}-1-methylpiperidin-1-ium

ChemBase ID: 144536
Molecular Formular: C8H16N2O4S
Molecular Mass: 236.28864
Monoisotopic Mass: 236.083078
SMILES and InChIs

SMILES:
C[N+]1(CCCCC1)S(=O)(=O)[N-]C(=O)OC
Canonical SMILES:
COC(=O)[N-]S(=O)(=O)[N+]1(C)CCCCC1
InChI:
InChI=1S/C8H16N2O4S/c1-10(6-4-3-5-7-10)15(12,13)9-8(11)14-2/h3-7H2,1-2H3
InChIKey:
HUICDFPDKLNWBA-UHFFFAOYSA-N

Cite this record

CBID:144536 http://www.chembase.cn/molecule-144536.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{[(methoxycarbonyl)azanidyl]sulfonyl}-1-methylpiperidin-1-ium
IUPAC Traditional name
1-[(methoxycarbonyl)azanidylsulfonyl]-1-methylpiperidin-1-ium
Synonyms
N-Methyl-N-{[(methoxycarbonyl)amino]sulfonyl}piperidinium inner salt
CAS Number
1225185-00-1
MDL Number
MFCD20264872
PubChem SID
162238748
PubChem CID
46223874

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
738697 external link Add to cart Please log in.
Data Source Data ID
PubChem 46223874 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.1256933  H Acceptors
H Donor LogD (pH = 5.5) -0.5683283 
LogD (pH = 7.4) -0.5683103  Log P -2.7253656 
Molar Refractivity 55.8632 cm3 Polarizability 22.142479 Å3
Polar Surface Area 69.67 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
95-100 °C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
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 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Purity
95% expand Show data source
Empirical Formula (Hill Notation)
C8H16N2O4S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 738697 external link
Packaging
1 g in glass bottle
500 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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