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202577-28-4 molecular structure
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5,5-diethoxypentyl methanesulfonate

ChemBase ID: 167265
Molecular Formular: C10H22O5S
Molecular Mass: 254.34368
Monoisotopic Mass: 254.1187948
SMILES and InChIs

SMILES:
C(CCCCOS(=O)(=O)C)(OCC)OCC
Canonical SMILES:
CCOC(OCC)CCCCOS(=O)(=O)C
InChI:
InChI=1S/C10H22O5S/c1-4-13-10(14-5-2)8-6-7-9-15-16(3,11)12/h10H,4-9H2,1-3H3
InChIKey:
BKQDXUHOGXVKGP-UHFFFAOYSA-N

Cite this record

CBID:167265 http://www.chembase.cn/molecule-167265.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5,5-diethoxypentyl methanesulfonate
IUPAC Traditional name
5,5-diethoxypentyl methanesulfonate
Synonyms
5,5-Diethoxy-1-pentanol 1-Methanesulfonate
5,5-Diethoxy-1-(methylsulfonyloxy)pentane
CAS Number
202577-28-4
PubChem SID
162261398
PubChem CID
21264494

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D441910 external link Add to cart
PubChem 21264494 external link
Data Source Data ID Price
TRC
D441910 external link Add to cart Please log in.
Data Source Data ID
PubChem 21264494 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.1563197  LogD (pH = 7.4) 1.1563197 
Log P 1.1563197  Molar Refractivity 61.557 cm3
Polarizability 25.481812 Å3 Polar Surface Area 61.83 Å2
Rotatable Bonds 10  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D441910 external link
Used in the syntheses of deoxynojirimycin derivatives which inhibit glucosylceramidase in vitro as well as in melanoma cells and macrophages.

REFERENCES

REFERENCES

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  • • Beutler, E., et al.: Science, 256, 794 (1992)
  • • Platt, F., et al.: J. Biol. Chem., 269, 8362 (1992)
  • • Hollak, C., et al.: J. Clin. Inves., 93, 1288 (1992)
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PATENTS

PATENTS

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INTERNET

INTERNET

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