Alternatived Products of [ 40100-11-6 ]
Product Details of [ 40100-11-6 ]
CAS No. : 40100-11-6
MDL No. : MFCD00343257
Formula :
C20 H20 Br4 O6
Boiling Point :
-
Linear Structure Formula : -
InChI Key : ZFNKSTYKNGWSLK-UHFFFAOYSA-N
M.W :
675.99
Pubchem ID : 626356
Synonyms :
Calculated chemistry of [ 40100-11-6 ]
Physicochemical Properties
Num. heavy atoms :
30
Num. arom. heavy atoms :
12
Fraction Csp3 :
0.4
Num. rotatable bonds :
0
Num. H-bond acceptors :
6.0
Num. H-bond donors :
0.0
Molar Refractivity :
126.82
TPSA :
55.38 Ų
Pharmacokinetics
GI absorption :
High
BBB permeant :
No
P-gp substrate :
No
CYP1A2 inhibitor :
No
CYP2C19 inhibitor :
No
CYP2C9 inhibitor :
Yes
CYP2D6 inhibitor :
No
CYP3A4 inhibitor :
No
Log Kp (skin permeation) :
-6.34 cm/s
Lipophilicity
Log Po/w (iLOGP) :
4.48
Log Po/w (XLOGP3) :
5.75
Log Po/w (WLOGP) :
6.0
Log Po/w (MLOGP) :
3.52
Log Po/w (SILICOS-IT) :
5.81
Consensus Log Po/w :
5.11
Druglikeness
Lipinski :
1.0
Ghose :
None
Veber :
0.0
Egan :
1.0
Muegge :
2.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-7.95
Solubility :
0.00000759 mg/ml ; 0.0000000112 mol/l
Class :
Poorly soluble
Log S (Ali) :
-6.68
Solubility :
0.000141 mg/ml ; 0.000000208 mol/l
Class :
Poorly soluble
Log S (SILICOS-IT) :
-8.58
Solubility :
0.00000177 mg/ml ; 0.0000000026 mol/l
Class :
Poorly soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
0.0 alert
Leadlikeness :
2.0
Synthetic accessibility :
3.69
Application In Synthesis of [ 40100-11-6 ]
* 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 [ 40100-11-6 ]
1
[ 14187-32-7 ]
[ 40100-11-6 ]
2
[ 40100-11-6 ]
[ 4860-18-8 ]
2,3,13,14-Tetrakis-butylsulfanyl-6,7,9,10,17,18,20,21-octahydro-5,8,11,16,19,22-hexaoxa-dibenzo[a,j]cyclooctadecene
[ No CAS ]
Yield Reaction Conditions Operation in experiment
With pyridine; quinoline; zinc for 24h; Heating;
Yield Reaction Conditions Operation in experiment
aus Dibenzo-18-crown-6, Br2;
4
[ 2768-02-7 ]
[ 40100-11-6 ]
C40 H64 O18 Si4
[ No CAS ]
Yield Reaction Conditions Operation in experiment
34%
With tetrakis(triphenylphosphine) palladium(0) ; triethylamine In N,N-dimethyl-formamide at 140℃; for 60h;
5
[ 40100-11-6 ]
[ 7732-18-5 ]
[ 7726-95-6 ]
[ 7439-89-6 ]
H5 O2 (4,4',5,5'-tetrabromodibenzo-18-crown-6-ether)2FeBr4
[ No CAS ]
Yield Reaction Conditions Operation in experiment
In tetrahydrofuran excess of Fe was added to the crown-ether soln. in THF at room temp., exces of bromine was added; crystn. for 2 weeks;
6
[ 40100-11-6 ]
[ 507-63-1 ]
4,4',5,5'-tetra(n-heptadecafluorooctyl)dibenzo-18-crown-6 ether
[ No CAS ]
Yield Reaction Conditions Operation in experiment
64%
With copper In N,N-dimethyl-formamide at 120℃; for 16h;
7
[ 881209-84-3 ]
[ 40100-11-6 ]
[ 1195772-93-0 ]
Yield Reaction Conditions Operation in experiment
83%
With tetrakis(triphenylphosphine) palladium(0) ; sodium carbonate In 1,2-dimethoxyethane; water for 48h; Reflux;
Reference:
[1]Kaller, Martin; Tussetschlaeger, Stefan; Fischer, Peter; Deck, Christopher; Baro, Angelika; Giesselmann, Frank; Laschat, Sabine
[Chemistry - A European Journal, 2009, vol. 15, # 37, p. 9530 - 9542]
8
[ 40100-11-6 ]
[ 1195773-13-7 ]
[ 1195772-92-9 ]
Yield Reaction Conditions Operation in experiment
82%
With tetrakis(triphenylphosphine) palladium(0) ; sodium carbonate In 1,2-dimethoxyethane; water for 48h; Reflux;
Reference:
[1]Kaller, Martin; Tussetschlaeger, Stefan; Fischer, Peter; Deck, Christopher; Baro, Angelika; Giesselmann, Frank; Laschat, Sabine
[Chemistry - A European Journal, 2009, vol. 15, # 37, p. 9530 - 9542]
9
[ 40100-11-6 ]
[ 200959-52-0 ]
[ 683232-83-9 ]
Yield Reaction Conditions Operation in experiment
With Pd-based catalyst
10
[ 40100-11-6 ]
[ 99768-12-4 ]
4,4',5,5'-terabenzoic acid dibenzo-18-crown-6
[ No CAS ]
Yield Reaction Conditions Operation in experiment
Stage #1: 4,4',5,5'-tetrabromodibenzo-18-crown-6 ether With tetrakis(triphenylphosphine) palladium(0) ; potassium carbonate In tetrahydrofuran for 0.166667h;
Stage #2: 4-methoxycarbonylphenylboronic acid In tetrahydrofuran; methanol at 90℃; for 48h;
Reference:
[1]Lim, Dae-Woon; Chyun, Seung An; Suh, Myunghyun Paik
[Angewandte Chemie - International Edition, 2014, vol. 53, # 30, p. 7819 - 7822][Angew. Chem., 2014, vol. 126, # 30, p. 7953 - 7956,4]
11
lead(II) nitrate
[ No CAS ]
[ 40100-11-6 ]
C20 H20 Br4 O6 (4-) *2Pb(2+)
[ No CAS ]
Yield Reaction Conditions Operation in experiment
In dimethyl sulfoxide at 20℃;
12
[ 120-80-9 ]
[ 40100-11-6 ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 2 steps
1.1: sodium hydroxide / butan-1-ol / 2 h / 90 °C / Heating
1.2: 16 h / Reflux; Inert atmosphere
2.1: bromine; acetic acid / water / Reflux