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55276-43-2 molecular structure
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1-methanesulfonylpiperazine

ChemBase ID: 26235
Molecular Formular: C5H12N2O2S
Molecular Mass: 164.22598
Monoisotopic Mass: 164.06194863
SMILES and InChIs

SMILES:
S(=O)(=O)(N1CCNCC1)C
Canonical SMILES:
CS(=O)(=O)N1CCNCC1
InChI:
InChI=1S/C5H12N2O2S/c1-10(8,9)7-4-2-6-3-5-7/h6H,2-5H2,1H3
InChIKey:
ZZAKLGGGMWORRT-UHFFFAOYSA-N

Cite this record

CBID:26235 http://www.chembase.cn/molecule-26235.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methanesulfonylpiperazine
IUPAC Traditional name
1-methanesulfonylpiperazine
Synonyms
1-Methanesulfonyl-piperazine hydrochloride
1-methanesulfonylpiperazine
1-METHANESULFONYL-PIPERAZINE
1-(Methylsulfonyl)piperazine
Methyl (piperazin-1-yl) sulphone
1-(Methylsulphonyl)piperazine 98+%
CAS Number
55276-43-2
MDL Number
MFCD02018964
MFCD02153225
PubChem SID
160989542
PubChem CID
709161

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -3.286483  LogD (pH = 7.4) -1.8228066 
Log P -1.6238258  Molar Refractivity 38.6157 cm3
Polarizability 16.10821 Å3 Polar Surface Area 49.41 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
96 - 98°C expand Show data source
Partition Coefficient
-1.745 expand Show data source
Hydrophobicity(logP)
-0.407 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
98% expand Show data source
Salt Data
HCl expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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