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24718-43-2 molecular structure
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(2S,4S,5R)-2-(4-chloro-2-cyclopentylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

ChemBase ID: 164157
Molecular Formular: C17H23ClO6
Molecular Mass: 358.81392
Monoisotopic Mass: 358.11831614
SMILES and InChIs

SMILES:
[C@H]1([C@@H](C([C@@H](OC1CO)Oc1ccc(cc1C1CCCC1)Cl)O)O)O
Canonical SMILES:
OCC1O[C@@H](Oc2ccc(cc2C2CCCC2)Cl)C([C@H]([C@H]1O)O)O
InChI:
InChI=1S/C17H23ClO6/c18-10-5-6-12(11(7-10)9-3-1-2-4-9)23-17-16(22)15(21)14(20)13(8-19)24-17/h5-7,9,13-17,19-22H,1-4,8H2/t13?,14-,15-,16?,17+/m0/s1
InChIKey:
OIPLGSGCPWWFRT-LAYQYYCJSA-N

Cite this record

CBID:164157 http://www.chembase.cn/molecule-164157.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,4S,5R)-2-(4-chloro-2-cyclopentylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
IUPAC Traditional name
(2S,4S,5R)-2-(4-chloro-2-cyclopentylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
Synonyms
4-Chloro-2-cyclopentylphenyl-β-D-galactopyranoside
CAS Number
24718-43-2
PubChem SID
162258292
PubChem CID
46783457

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C365125 external link Add to cart
PubChem 46783457 external link
Data Source Data ID Price
TRC
C365125 external link Add to cart Please log in.
Data Source Data ID
PubChem 46783457 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.200129  H Acceptors
H Donor LogD (pH = 5.5) 1.6760776 
LogD (pH = 7.4) 1.6760708  Log P 1.6760776 
Molar Refractivity 86.5787 cm3 Polarizability 34.88015 Å3
Polar Surface Area 99.38 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ether expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Off-White to Greenish Yellow Solid expand Show data source
Melting Point
75-78°C expand Show data source
Storage Condition
Hygroscopic, -20°C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C365125 external link
Used for selective enrichment of Shigella in the presence of E. coli.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Park, C.E. et al.: Can. J. Micro., 22 (5)
  • • 654-657 (1976)
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PATENTS

PATENTS

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INTERNET

INTERNET

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