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[ CAS No. 40100-11-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 40100-11-6
Chemical Structure| 40100-11-6
Structure of 40100-11-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 40100-11-6 ]

CAS No. :40100-11-6 MDL No. :MFCD00343257
Formula : C20H20Br4O6 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

Safety of [ 40100-11-6 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

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 ]

[ 40100-11-6 ] Synthesis Path-Downstream   1~12

  • 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 ]
YieldReaction ConditionsOperation in experiment
With pyridine; quinoline; zinc for 24h; Heating;
YieldReaction ConditionsOperation in experiment
aus Dibenzo-18-crown-6, Br2;
  • 4
  • [ 2768-02-7 ]
  • [ 40100-11-6 ]
  • C40H64O18Si4 [ No CAS ]
YieldReaction ConditionsOperation 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 ]
  • H5O2(4,4',5,5'-tetrabromodibenzo-18-crown-6-ether)2FeBr4 [ No CAS ]
YieldReaction ConditionsOperation 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 ]
YieldReaction ConditionsOperation in experiment
64% With copper In N,N-dimethyl-formamide at 120℃; for 16h;
  • 7
  • [ 881209-84-3 ]
  • [ 40100-11-6 ]
  • [ 1195772-93-0 ]
YieldReaction ConditionsOperation in experiment
83% With tetrakis(triphenylphosphine) palladium(0); sodium carbonate In 1,2-dimethoxyethane; water for 48h; Reflux;
  • 8
  • [ 40100-11-6 ]
  • [ 1195773-13-7 ]
  • [ 1195772-92-9 ]
YieldReaction ConditionsOperation in experiment
82% With tetrakis(triphenylphosphine) palladium(0); sodium carbonate In 1,2-dimethoxyethane; water for 48h; Reflux;
  • 9
  • [ 40100-11-6 ]
  • [ 200959-52-0 ]
  • [ 683232-83-9 ]
YieldReaction ConditionsOperation 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 ]
YieldReaction ConditionsOperation 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;
  • 11
  • lead(II) nitrate [ No CAS ]
  • [ 40100-11-6 ]
  • C20H20Br4O6(4-)*2Pb(2+) [ No CAS ]
YieldReaction ConditionsOperation in experiment
In dimethyl sulfoxide at 20℃;
  • 12
  • [ 120-80-9 ]
  • [ 40100-11-6 ]
YieldReaction ConditionsOperation 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
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