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[ CAS No. 81142-32-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
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Chemical Structure| 81142-32-7
Chemical Structure| 81142-32-7
Structure of 81142-32-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 81142-32-7 ]

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Product Details of [ 81142-32-7 ]

CAS No. :81142-32-7 MDL No. :MFCD09414736
Formula : C14H22BrN Boiling Point : -
Linear Structure Formula :- InChI Key :KRGQGAXLBUQGQP-UHFFFAOYSA-N
M.W : 284.24 Pubchem ID :12930888
Synonyms :

Calculated chemistry of [ 81142-32-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.64
Num. rotatable bonds : 3
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 75.61
TPSA : 12.89 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.6 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.41
Log Po/w (XLOGP3) : 4.83
Log Po/w (WLOGP) : 4.42
Log Po/w (MLOGP) : 3.59
Log Po/w (SILICOS-IT) : 4.81
Consensus Log Po/w : 4.21

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.72
Solubility : 0.00536 mg/ml ; 0.0000189 mol/l
Class : Moderately soluble
Log S (Ali) : -4.83
Solubility : 0.00417 mg/ml ; 0.0000147 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.7
Solubility : 0.00057 mg/ml ; 0.000002 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.48

Safety of [ 81142-32-7 ]

Signal Word:Danger Class:8
Precautionary Statements:P264-P270-P271-P280-P303+P361+P353-P304+P340-P305+P351+P338-P310-P330-P331-P363-P403+P233-P501 UN#:3261
Hazard Statements:H302-H314 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 81142-32-7 ]

* 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 [ 81142-32-7 ]

[ 81142-32-7 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 38222-83-2 ]
  • [ 81142-32-7 ]
YieldReaction ConditionsOperation in experiment
With N-Bromosuccinimide; dibenzoyl peroxide; In tetrachloromethane; 4-Bromomethyl-2,6-di-t-butylpyridine (Compound A3) To a mixture of 2,6-di-t-butyl-4-methylpyridine (Aldrich, 2.0 g, 9.73 mmol) in 25 ml of dry CCl4 was added benzoyl peroxide (24 mg, 0.097 mmol) and NBS (1.9 g, 10.7 mmol). The reaction mixture was refluxed for 16 hours. After it cooled to room temperature, the solvent was removed in vacuo and the residue was purified by column chromatography (silica gel, hexane) to give an oil (1.957 g) which contained 82percent of the desired product and 18percent of the starting material. 1 H NMR delta 7.09 (s, 2H), 4.39 (s, 2H), 1.35 (s, 18H).
With N-Bromosuccinimide; dibenzoyl peroxide; In tetrachloromethane; 4-Bromomethyl-2,6-di-t-butylpyridine (Compound A) To a mixture of 2,6-di-t-butyl-4-methylpyridine (Aldrich, 2.0 g, 9.73 mmol) in 25 ml of dry CCl4 was added benzoyl peroxide (24 mg, 0.097 mmol) and NBS (1.9 g, 10.7 mmol). The reaction mixture was refluxed for 16 hours. After it cooled to room temperature, the solvent was removed in vacuo and the residue was purified by column chromatography (silica gel, hexane) to give an oil (1.957 g) which contained 82percent of the desired product and 18percent of the starting material. 1 H NMR delta 7.09 (s, 2H), 4.39 (s, 2H), 1.35 (s, 18H).
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