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[ CAS No. 1086381-36-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1086381-36-3
Chemical Structure| 1086381-36-3
Chemical Structure| 1086381-36-3
Structure of 1086381-36-3 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 1086381-36-3 ]

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Product Details of [ 1086381-36-3 ]

CAS No. :1086381-36-3 MDL No. :MFCD11223214
Formula : C9H12BrNO Boiling Point : -
Linear Structure Formula :- InChI Key :NCDASAXVWHEWJS-UHFFFAOYSA-N
M.W : 230.10 Pubchem ID :45787872
Synonyms :

Calculated chemistry of [ 1086381-36-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.44
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 52.89
TPSA : 22.12 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.69 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.6
Log Po/w (XLOGP3) : 2.83
Log Po/w (WLOGP) : 3.02
Log Po/w (MLOGP) : 2.26
Log Po/w (SILICOS-IT) : 2.66
Consensus Log Po/w : 2.68

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.29
Solubility : 0.119 mg/ml ; 0.000516 mol/l
Class : Soluble
Log S (Ali) : -2.95
Solubility : 0.257 mg/ml ; 0.00112 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.83
Solubility : 0.0336 mg/ml ; 0.000146 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.05

Safety of [ 1086381-36-3 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P270-P301+P312-P330-P501 UN#:
Hazard Statements:H302 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1086381-36-3 ]

* 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 [ 1086381-36-3 ]

[ 1086381-36-3 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 1086381-36-3 ]
  • [ 73183-34-3 ]
  • [ 1256358-89-0 ]
YieldReaction ConditionsOperation in experiment
With potassium acetate In water; N,N-dimethyl-formamide at 85℃; for 0.333333h; 4.A.2 Step 2-The preparation of 2-tert-butoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine Step 2-The preparation of 2-tert-butoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine 4-Bromo-2-tert-butoxypyridine (1.0 g, 4.34 mmol), pinacoldiboron (1.32 g, 5.2 mmol), potassium acetate (1.28 g, 5.2 mmol) and [1,1' Bis(diphenylphosphino(ferrocene]dichloropalladium(II) (0.318 g, 0.52 mmol) were dissolved in degassed DMF (8 mL) and H2O (4 mL). This mixture was heated at 85° C. for 20 min. The reaction mixture was extracted with EtOAc in presence of water. The organic phase was dried over magnesium sulfate, filtered and concentrated in vacuum. The solids were purified by column (hexone:EtOAc, 3:1) to yield the pure compound 2-tert-butoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
  • 2
  • [ 489446-42-6 ]
  • [ 1086381-36-3 ]
  • 4-(4-(aminomethyl)phenyl)pyridin-2(1H)-one hydrochloride [ No CAS ]
  • 3
  • [ 489446-42-6 ]
  • [ 1086381-36-3 ]
  • [ 1416975-51-3 ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate;(1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; In ethanol; water; toluene; at 75℃; for 0.5h;Microwave irradiation; Step 1-The preparation of 4-(4-(aminomethyl)phenyl)pyridin-2(1H)-one To a solution of <strong>[489446-42-6]4-((tert-butoxycarbonylamino)methyl)phenylboronic acid</strong> (1 g, 3.98 mmol), potassium carbonate (1.1 g, 7.96 mmol), 4-Bromo-2-(t-butoxy)pyridine (1.1 g, 4.78 mmol) in degassed toluene/EtOH/water (2:1:1) (6 mL) was added [1,1'-Bis (diphenylphosphino)ferrocene]dichloropalladium (II) (0.14 g, 0.199 mmol). The reaction mixture was then heated in the microwave at 75 C. for 30 min. After cooling the mixture, it was purified by silica gel chromatography (eluent: CH2Cl2/ethyl acetate 95:5) to yield tert-butyl 4-(2-tert-butoxypyridin-4-yl)benzylcarbamate (1). MS found for C21H28N2O3 as (M+H)+356.8. To the above Boc protected compound (462 mg, 1.3 mmol) in CH2Cl2 (3 mL), 4.0 M HCl dioxane (1.6 mL, 6.5 mmol) was added and stirred at rt for 1 h. The reaction mixture was then diluted with ether and the resulting solids were filtered and washed with ether and dried to give 4-(4-(aminomethyl)phenyl)pyridin-2(1H)-one (2) as hydrochloride salt. C12H12N2O 201.0 (M+1).
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