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157843-41-9 molecular structure
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(2S,3S,4R,5S,6S)-2-(2-chloro-4-nitrophenoxy)-6-methyloxane-3,4,5-triol

ChemBase ID: 164478
Molecular Formular: C12H14ClNO7
Molecular Mass: 319.69506
Monoisotopic Mass: 319.04587947
SMILES and InChIs

SMILES:
[C@@H]1([C@H]([C@H]([C@@H]([C@@H](O1)C)O)O)O)Oc1ccc(cc1Cl)[N+](=O)[O-]
Canonical SMILES:
O[C@@H]1[C@@H](O[C@H]([C@H]([C@@H]1O)O)C)Oc1ccc(cc1Cl)[N+](=O)[O-]
InChI:
InChI=1S/C12H14ClNO7/c1-5-9(15)10(16)11(17)12(20-5)21-8-3-2-6(14(18)19)4-7(8)13/h2-5,9-12,15-17H,1H3/t5-,9+,10+,11-,12-/m0/s1
InChIKey:
QURSGHQPKUXLAD-MOBXTKCLSA-N

Cite this record

CBID:164478 http://www.chembase.cn/molecule-164478.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3S,4R,5S,6S)-2-(2-chloro-4-nitrophenoxy)-6-methyloxane-3,4,5-triol
IUPAC Traditional name
(2S,3S,4R,5S,6S)-2-(2-chloro-4-nitrophenoxy)-6-methyloxane-3,4,5-triol
Synonyms
2-Chloro-4-nitrophenyl 6-Deoxy-α-L-galactopyranoside
2-Chloro-4-nitrophenyl α-D-Fucopyranoside
CAS Number
157843-41-9
PubChem SID
162258613
PubChem CID
11359093

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C374125 external link Add to cart
PubChem 11359093 external link
Data Source Data ID Price
TRC
C374125 external link Add to cart Please log in.
Data Source Data ID
PubChem 11359093 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.2135515  H Acceptors
H Donor LogD (pH = 5.5) 0.99255115 
LogD (pH = 7.4) 0.9925446  Log P 0.9925512 
Molar Refractivity 70.7691 cm3 Polarizability 27.94282 Å3
Polar Surface Area 124.97 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
Apperance
White to Off-White Solid expand Show data source
Melting Point
137-139°C expand Show data source
Storage Condition
Amber Vial, -20°C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C374125 external link
A substratefor a-L-fucosidase.

REFERENCES

REFERENCES

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  • • Gu, G., et al.: Carbohydrate Res., 338, 1603 (2003)
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PATENTS

PATENTS

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INTERNET

INTERNET

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