Alternatived Products of [ 66131-14-4 ]
Product Details of [ 66131-14-4 ]
CAS No. : 66131-14-4
MDL No. : MFCD00059808
Formula :
C6 H6 Br2 O4
Boiling Point :
-
Linear Structure Formula : -
InChI Key : HPBNIRVIOCWRDC-UHFFFAOYSA-N
M.W :
301.92
Pubchem ID : 11748639
Synonyms :
Calculated chemistry of [ 66131-14-4 ]
Physicochemical Properties
Num. heavy atoms :
12
Num. arom. heavy atoms :
0
Fraction Csp3 :
0.67
Num. rotatable bonds :
0
Num. H-bond acceptors :
4.0
Num. H-bond donors :
0.0
Molar Refractivity :
47.23
TPSA :
52.6 Ų
Pharmacokinetics
GI absorption :
High
BBB permeant :
Yes
P-gp substrate :
No
CYP1A2 inhibitor :
No
CYP2C19 inhibitor :
No
CYP2C9 inhibitor :
No
CYP2D6 inhibitor :
No
CYP3A4 inhibitor :
No
Log Kp (skin permeation) :
-6.58 cm/s
Lipophilicity
Log Po/w (iLOGP) :
1.74
Log Po/w (XLOGP3) :
2.2
Log Po/w (WLOGP) :
1.31
Log Po/w (MLOGP) :
1.26
Log Po/w (SILICOS-IT) :
2.06
Consensus Log Po/w :
1.71
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
0.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-3.1
Solubility :
0.241 mg/ml ; 0.000798 mol/l
Class :
Soluble
Log S (Ali) :
-2.94
Solubility :
0.348 mg/ml ; 0.00115 mol/l
Class :
Soluble
Log S (SILICOS-IT) :
-2.69
Solubility :
0.614 mg/ml ; 0.00203 mol/l
Class :
Soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
3.0 alert
Leadlikeness :
0.0
Synthetic accessibility :
2.64
Application In Synthesis of [ 66131-14-4 ]
* 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.
Upstream synthesis route of [ 66131-14-4 ]
Downstream synthetic route of [ 66131-14-4 ]
1
[ 2033-24-1 ]
[ 66131-14-4 ]
Reference:
[1] Zeitschrift fur Naturforschung - Section B Journal of Chemical Sciences, 2004, vol. 59, # 2, p. 129 - 133
[2] Synthetic Communications, 1996, vol. 26, # 22, p. 4195 - 4209
[3] Journal of the American Chemical Society, 1958, vol. 80, p. 1942
1
[ 2033-24-1 ]
[ 66131-14-4 ]
Reference:
[1]Zeitschrift fur Naturforschung, B: Chemical Sciences,2004,vol. 59,p. 129 - 133
[2]Synthetic Communications,1996,vol. 26,p. 4195 - 4209
[3]Journal of the American Chemical Society,1958,vol. 80,p. 1942
2
[ 66145-20-8 ]
[ 66131-14-4 ]
3
[ 66131-14-4 ]
[ 68-12-2 ]
[ 23340-29-6 ]
4
[ 66131-14-4 ]
[ 23340-29-6 ]
5
[ 66131-14-4 ]
[ 57-14-7 ]
[ 90368-28-8 ]
6
[ 66131-14-4 ]
[ 100-63-0 ]
[ 75307-67-4 ]
7
[ 66131-14-4 ]
[ 530-50-7 ]
[ 90368-29-9 ]
8
[ 66131-14-4 ]
[ 151515-23-0 ]
2-bromo-1,3-diisopropyl-4,5-dimethyl-3<i>H</i>-imidazol-1-ium; 5-bromo-2,2-dimethyl-6-oxo-6<i>H</i>-[1,3]dioxin-4-olate
[ No CAS ]
9
[ 66131-14-4 ]
[ 108539-38-4 ]
10
[ 66131-14-4 ]
[ 174676-17-6 ]
(1R,1'R)-2,2'-Bis-trimethylstannanyl-bicyclohexyl-2,2'-diene-3,3'-dicarboxylic acid diethyl ester
[ No CAS ]