Alternatived Products of [ 1560-54-9 ]
Product Details of [ 1560-54-9 ]
CAS No. : 1560-54-9
MDL No. : MFCD00011808
Formula :
C21 H20 BrP
Boiling Point :
No data available
Linear Structure Formula : -
InChI Key : FWYKRJUVEOBFGH-UHFFFAOYSA-M
M.W :
383.26
Pubchem ID : 197740
Synonyms :
Calculated chemistry of [ 1560-54-9 ] Expand+
Physicochemical Properties
Num. heavy atoms :
23
Num. arom. heavy atoms :
18
Fraction Csp3 :
0.05
Num. rotatable bonds :
5
Num. H-bond acceptors :
0.0
Num. H-bond donors :
0.0
Molar Refractivity :
109.08
TPSA :
13.59 ?2
Pharmacokinetics
GI absorption :
High
BBB permeant :
Yes
P-gp substrate :
Yes
CYP1A2 inhibitor :
No
CYP2C19 inhibitor :
No
CYP2C9 inhibitor :
No
CYP2D6 inhibitor :
No
CYP3A4 inhibitor :
No
Log Kp (skin permeation) :
-5.08 cm/s
Lipophilicity
Log Po/w (iLOGP) :
-1.21
Log Po/w (XLOGP3) :
5.01
Log Po/w (WLOGP) :
1.17
Log Po/w (MLOGP) :
6.1
Log Po/w (SILICOS-IT) :
5.47
Consensus Log Po/w :
3.31
Druglikeness
Lipinski :
1.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
2.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-5.62
Solubility :
0.000916 mg/ml ; 0.00000239 mol/l
Class :
Moderately soluble
Log S (Ali) :
-5.04
Solubility :
0.00353 mg/ml ; 0.00000922 mol/l
Class :
Moderately soluble
Log S (SILICOS-IT) :
-8.38
Solubility :
0.00000159 mg/ml ; 0.0000000041 mol/l
Class :
Poorly soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
2.0 alert
Leadlikeness :
2.0
Synthetic accessibility :
4.56
Application In Synthesis of [ 1560-54-9 ]
* 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 [ 1560-54-9 ]
1
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[ 1560-54-9 ]
[ 34288-44-3 ]
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2
[ 1560-54-9 ]
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3
[ 1001-26-9 ]
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Yield Reaction Conditions Operation in experiment
With boron trifluoride diethyl etherate; at 60℃; for 4h;Inert atmosphere;
With 158.5 g (1.1 mol) of 3-ethoxy instead of ethyl acrylate in Example 1, 209 g of 3,3-ethoxypropionate embodiment, with the remaining Example 1, to give the product 217.1 g, purity 99.2percent (HPLC), yield 81.3percent. Was added 209 g (1.1 mol) of 3,3-ethoxypropionate, 6.0 g (0.035 mole) of 40percent solution of boron trifluoride etherate, nitrogen gas, 3 changes, warmed to 60 ° C for 4 hours (recovery ether).
4
[ 50670-58-1 ]
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[ No CAS ]
C16 H13 Br
[ No CAS ]
5
[ 55589-47-4 ]
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[ No CAS ]
6
[ 1560-54-9 ]
[ 5780-66-5 ]
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