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[ CAS No. 148836-41-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 148836-41-3
Chemical Structure| 148836-41-3
Structure of 148836-41-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 148836-41-3 ]

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Product Details of [ 148836-41-3 ]

CAS No. :148836-41-3 MDL No. :MFCD00672943
Formula : C6H3BrClI Boiling Point : No data available
Linear Structure Formula :- InChI Key :ROJJKFAXAOCLKK-UHFFFAOYSA-N
M.W : 317.35 Pubchem ID :51000072
Synonyms :

Calculated chemistry of [ 148836-41-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 51.87
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.47 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.49
Log Po/w (XLOGP3) : 3.89
Log Po/w (WLOGP) : 3.71
Log Po/w (MLOGP) : 4.51
Log Po/w (SILICOS-IT) : 4.15
Consensus Log Po/w : 3.75

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.75
Solubility : 0.00562 mg/ml ; 0.0000177 mol/l
Class : Moderately soluble
Log S (Ali) : -3.59
Solubility : 0.082 mg/ml ; 0.000258 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.8
Solubility : 0.00508 mg/ml ; 0.000016 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.33

Safety of [ 148836-41-3 ]

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

Application In Synthesis of [ 148836-41-3 ]

* 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 [ 148836-41-3 ]

[ 148836-41-3 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 148836-41-3 ]
  • [ 13659-23-9 ]
  • C12H6Br2Cl2O [ No CAS ]
YieldReaction ConditionsOperation in experiment
79% With copper(I) oxide; caesium carbonate; In acetonitrile; at 82 - 100℃; for 24h;Molecular sieve; Inert atmosphere; Add 0.01mol of cuprous oxide,0.04mol of Chxn-Py-Al, 0.2mol of phenol,0.4mol of cesium carbonate and 60g of ground and activated molecular sieves were sequentially introduced into a single-mouth bottle,Stir at 100 C under nitrogen.Add 0.3mol iodobenzene using a syringe,Then 120 ml of acetonitrile was added.The reactor was placed in an oil bath at a temperature of 82 C and stirred for 24 hours.Thereafter, the reaction mixture was diluted with 25 ml of dichloromethane and filtered through celite,Fully concentrated under reduced pressure,Column chromatography gave Intermediate 1-1-1-2 (yield 79%).
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