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320424-42-8 molecular structure
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methyl 1-methanesulfonylpiperidine-4-carboxylate

ChemBase ID: 40904
Molecular Formular: C8H15NO4S
Molecular Mass: 221.274
Monoisotopic Mass: 221.07217897
SMILES and InChIs

SMILES:
S(=O)(=O)(N1CCC(C(=O)OC)CC1)C
Canonical SMILES:
COC(=O)C1CCN(CC1)S(=O)(=O)C
InChI:
InChI=1S/C8H15NO4S/c1-13-8(10)7-3-5-9(6-4-7)14(2,11)12/h7H,3-6H2,1-2H3
InChIKey:
BEZZIYNUEDUKHC-UHFFFAOYSA-N

Cite this record

CBID:40904 http://www.chembase.cn/molecule-40904.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 1-methanesulfonylpiperidine-4-carboxylate
IUPAC Traditional name
methyl 1-methanesulfonylpiperidine-4-carboxylate
Synonyms
4-(Methoxycarbonyl)-1-(methylsulphonyl)piperidine
Methyl 1-(methylsulphonyl)piperidine-4-carboxylate
Methyl 1-(methylsulfonyl)-4-piperidinecarboxylate
CAS Number
320424-42-8
MDL Number
MFCD01568780
PubChem SID
162045667
PubChem CID
2763709

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2763709 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.86889267  LogD (pH = 7.4) -0.86889267 
Log P -0.86889267  Molar Refractivity 51.0113 cm3
Polarizability 20.939705 Å3 Polar Surface Area 63.68 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
108 - 110 °C expand Show data source
108-110°C 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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