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[ CAS No. 65355-08-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 65355-08-0
Chemical Structure| 65355-08-0
Chemical Structure| 65355-08-0
Structure of 65355-08-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 65355-08-0 ]

CAS No. :65355-08-0 MDL No. :MFCD03093977
Formula : C20H20Br2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :WDRTXCNGVVLRSZ-UHFFFAOYSA-N
M.W : 452.18 Pubchem ID :3251420
Synonyms :

Calculated chemistry of [ 65355-08-0 ]

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.4
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 106.19
TPSA : 40.46 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.1 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.88
Log Po/w (XLOGP3) : 6.98
Log Po/w (WLOGP) : 6.05
Log Po/w (MLOGP) : 5.2
Log Po/w (SILICOS-IT) : 6.61
Consensus Log Po/w : 5.74

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -7.34
Solubility : 0.0000204 mg/ml ; 0.0000000452 mol/l
Class : Poorly soluble
Log S (Ali) : -7.64
Solubility : 0.0000103 mg/ml ; 0.0000000227 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -7.56
Solubility : 0.0000125 mg/ml ; 0.0000000276 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.21

Safety of [ 65355-08-0 ]

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 [ 65355-08-0 ]

* 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 [ 65355-08-0 ]

[ 65355-08-0 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 65355-08-0 ]
  • [ 153624-44-3 ]
  • [ CAS Unavailable ]
YieldReaction ConditionsOperation in experiment
96% With palladium diacetate; potassium carbonate; di-(1-adamantyl)-n-butylphosphine In 1,4-dioxane; lithium hydroxide monohydrate at 95℃; for 12h; Inert atmosphere; 2 Procedure a: n a 100 mL round-bottomed flask, add 3,3-dibromooctahydrobinaphthol (3.0 mmol, 1.0 equiv), p-isobutoxyphenylboronic acid (9.0 mmol, 3.0 equiv), Palladium acetate (0.15 mmol, 5.0 mol%), diadamantane-n-butylphosphine (0.15 mmol, 5.0 mol%), then 30 mL of 1,4-dioxane and 20 mL of potassium carbonate aqueous solution (concentration 1 mol/L).The reaction was stirred under an argon atmosphere in a 95°C oil bath for 12 hours and then cooled to room temperature.To the reaction was added 20 mL of water and extracted twice with ethyl acetate (30 mL each).The organic layers were combined, dried over anhydrous sodium sulfate, and concentrated under reduced pressure. The crude product is separated by column chromatography and obtains compound E2 (petroleum ether: ethyl acetate=50:1, volume ratio), productive rate 96%, output 1.70 grams;
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Chemical Structure| 765278-73-7

A158819[ 765278-73-7 ]

(S)-3,3'-Dibromo-5,5',6,6',7,7',8,8'-octahydro-[1,1'-binaphthalene]-2,2'-diol

Reason: Optical isomers