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[ CAS No. 21085-72-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 21085-72-3
Chemical Structure| 21085-72-3
Structure of 21085-72-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 21085-72-3 ]

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Product Details of [ 21085-72-3 ]

CAS No. :21085-72-3 MDL No. :MFCD00061613
Formula : C13H17BrO9 Boiling Point : -
Linear Structure Formula :OC5H5(OCOCH3)3(COOCH3)Br InChI Key :-
M.W : 397.17 Pubchem ID :-
Synonyms :
Chemical Name :(2R,3R,4S,5S,6S)-2-Bromo-6-(methoxycarbonyl)tetrahydro-2H-pyran-3,4,5-triyl triacetate

Calculated chemistry of [ 21085-72-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 23
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.69
Num. rotatable bonds : 8
Num. H-bond acceptors : 9.0
Num. H-bond donors : 0.0
Molar Refractivity : 76.59
TPSA : 114.43 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.3 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.37
Log Po/w (XLOGP3) : 0.6
Log Po/w (WLOGP) : 0.07
Log Po/w (MLOGP) : -0.17
Log Po/w (SILICOS-IT) : 0.26
Consensus Log Po/w : 0.63

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.15
Solubility : 2.8 mg/ml ; 0.00704 mol/l
Class : Soluble
Log S (Ali) : -2.58
Solubility : 1.05 mg/ml ; 0.00265 mol/l
Class : Soluble
Log S (SILICOS-IT) : -0.94
Solubility : 45.7 mg/ml ; 0.115 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.82

Safety of [ 21085-72-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 21085-72-3 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 21085-72-3 ]

[ 21085-72-3 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 21085-72-3 ]
  • [ 30902-96-6 ]
  • 2
  • [ 67-56-1 ]
  • [ 21085-72-3 ]
  • [ 30902-96-6 ]
YieldReaction ConditionsOperation in experiment
85.4% With silver carbonate; In toluene; at 20 - 75℃; for 21.0h;Inert atmosphere; General procedure: To a stirred solution of methyl (2,3,4-tri-O-acetyl-alpha-d-glucopyranosyl)uronate bromide (3) in dry toluene under Argon atmosphere the corresponding dried alcohol was added and the solution was warmed to 75 C. Subsequently, silver carbonate was added in three portions over a period of 3 h. Then the reaction was stirred at room temperature for 18 h. Afterwards, the suspension was filtered and the filtrate was evaporated to dryness. Purification by flash chromatography (silica gel, cyclohexane-ethyl acetate 1:1) or recrystallisation from i-propanol gave the product 4.
  • 3
  • [ 10538-59-7 ]
  • [ 21085-72-3 ]
  • [ 85358-73-2 ]
  • 4
  • [ 137215-27-1 ]
  • [ 21085-72-3 ]
  • methyl (4-methylumbellifer-7-yl 1-thio -2,3,4-tri-O-acetyl-β-D-glucopyranoside)uronate [ No CAS ]
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