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[ CAS No. 1595078-06-0 ] {[proInfo.proName]}

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Chemical Structure| 1595078-06-0
Chemical Structure| 1595078-06-0
Structure of 1595078-06-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1595078-06-0 ]

CAS No. :1595078-06-0 MDL No. :MFCD29091175
Formula : C12H15BBrFO2 Boiling Point : -
Linear Structure Formula :- InChI Key :DAJINQWWGLYELJ-UHFFFAOYSA-N
M.W : 300.96 Pubchem ID :121594816
Synonyms :

Calculated chemistry of [ 1595078-06-0 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 70.58
TPSA : 18.46 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.51 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 3.7
Log Po/w (WLOGP) : 3.31
Log Po/w (MLOGP) : 2.82
Log Po/w (SILICOS-IT) : 2.93
Consensus Log Po/w : 2.55

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.23
Solubility : 0.0176 mg/ml ; 0.0000586 mol/l
Class : Moderately soluble
Log S (Ali) : -3.78
Solubility : 0.0501 mg/ml ; 0.000167 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.12
Solubility : 0.0023 mg/ml ; 0.00000766 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.97

Safety of [ 1595078-06-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1595078-06-0 ]

* 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 [ 1595078-06-0 ]

[ 1595078-06-0 ] Synthesis Path-Downstream   1~4

  • 1
  • (2-bromo-6-fluorophenyl)boronic acid [ No CAS ]
  • [ 76-09-5 ]
  • [ 1595078-06-0 ]
YieldReaction ConditionsOperation in experiment
In diethyl ether at 20℃; for 15h;
  • 2
  • [ 1595078-06-0 ]
  • [ 1595077-80-7 ]
  • [ 90670-32-9 ]
YieldReaction ConditionsOperation in experiment
1: 2% 2: 32% With potassium <i>tert</i>-butylate; bis[2-(diphenylphosphino)phenyl] ether; bis(dibenzylideneacetone)-palladium(0) In toluene at 100℃; Schlenk technique; Inert atmosphere; Sealed tube; regioselective reaction;
  • 3
  • [ 1595078-06-0 ]
  • C17H24BFO4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
82% With [nickel(II)dichloride(dimethoxyethane)]; (4s,6s)-2,4,5,6-tetra(9H-carbazol-9-yl)isophthalonitrile; 4,4'-di-tert-butyl-2,2'-bipyridine In N,N-dimethyl-formamide at 20℃; for 16h;
  • 4
  • [ 1595078-06-0 ]
  • C27H31ClFN5O4 [ No CAS ]
  • C33H36F2N6O4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With methanesulfonato(2-(di-tert-butylphosphino)-3,6-dimethoxy-2',4',6'-tri-isopropyl-1,1'-biphenyl)(2'-amino-1,1'-biphenyl-2-yl)palladium(II); potassium carbonate; XPhos In water at 100℃; for 16h; Inert atmosphere; 12.1 Step 1: Preparation of compound 12-2 Under nitrogen protection, compound 4-1 (100 mg, 183.82 μmol) and compound 12-1 (80 mg, 292.46 μmol) were dissolved in dioxane (2 mL) and water (0.4 mL), and methanesulfonic acid ( 2-Dicyclohexylphosphino-2',4',6'-tri-isopropyl-1,1'-biphenyl) (2'-amino-1,1'-biphenyl-2-yl) Palladium (20mg, 23.63μmol), 2-dicyclohexylphosphorus-2,4,6-triisopropylbiphenyl (20mg, 41.95μmol) and potassium carbonate (100mg, 723.54μmol) were reacted at 100 and stirred for 16h. The reaction solution was concentrated under reduced pressure, and the crude product was separated and purified by preparative thin-layer chromatography (methanol/dichloromethane (v/v)=0 to 7%) to obtain compound 12-2.
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