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22933-89-7 molecular structure
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(4S,5R)-4-chloro-6-(hydroxymethyl)oxane-2,3,5-triol

ChemBase ID: 164174
Molecular Formular: C6H11ClO5
Molecular Mass: 198.60154
Monoisotopic Mass: 198.02950113
SMILES and InChIs

SMILES:
[C@@H]1([C@@H](C(C(OC1CO)O)O)Cl)O
Canonical SMILES:
OCC1OC(O)C([C@H]([C@@H]1O)Cl)O
InChI:
InChI=1S/C6H11ClO5/c7-3-4(9)2(1-8)12-6(11)5(3)10/h2-6,8-11H,1H2/t2?,3-,4+,5?,6?/m0/s1
InChIKey:
CRJLKIILIKSPDH-ZVGIEJTISA-N

Cite this record

CBID:164174 http://www.chembase.cn/molecule-164174.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4S,5R)-4-chloro-6-(hydroxymethyl)oxane-2,3,5-triol
IUPAC Traditional name
(4S,5R)-4-chloro-6-(hydroxymethyl)oxane-2,3,5-triol
Synonyms
3-Chloro-3-deoxy-D-glucopyranose
CAS Number
22933-89-7
PubChem SID
162258309
PubChem CID
71314709

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C365195 external link Add to cart
PubChem 71314709 external link
Data Source Data ID Price
TRC
C365195 external link Add to cart Please log in.
Data Source Data ID
PubChem 71314709 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.333349  H Acceptors
H Donor LogD (pH = 5.5) -1.577948 
LogD (pH = 7.4) -1.5779979  Log P -1.5779474 
Molar Refractivity 38.9744 cm3 Polarizability 16.385136 Å3
Polar Surface Area 90.15 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Water, expand Show data source
Apperance
White Solid expand Show data source
Melting Point
140-144°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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