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[ CAS No. 147497-32-3 ] {[proInfo.proName]}

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Chemical Structure| 147497-32-3
Chemical Structure| 147497-32-3
Structure of 147497-32-3 * Storage: {[proInfo.prStorage]}

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Product Details of [ 147497-32-3 ]

CAS No. :147497-32-3 MDL No. :MFCD04114858
Formula : C9H8BrNO Boiling Point : -
Linear Structure Formula :- InChI Key :FQPKKECSRKYXIZ-UHFFFAOYSA-N
M.W : 226.07 Pubchem ID :21865450
Synonyms :

Calculated chemistry of [ 147497-32-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 53.91
TPSA : 29.1 ?2

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) : -6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.9
Log Po/w (XLOGP3) : 1.92
Log Po/w (WLOGP) : 1.35
Log Po/w (MLOGP) : 2.17
Log Po/w (SILICOS-IT) : 2.76
Consensus Log Po/w : 2.02

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.82
Solubility : 0.341 mg/ml ; 0.00151 mol/l
Class : Soluble
Log S (Ali) : -2.15
Solubility : 1.58 mg/ml ; 0.007 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.03
Solubility : 0.0212 mg/ml ; 0.000094 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.57

Safety of [ 147497-32-3 ]

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 [ 147497-32-3 ]

* 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.

  • Upstream synthesis route of [ 147497-32-3 ]

[ 147497-32-3 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 147497-32-3 ]
  • [ 13061-96-6 ]
  • [ 1082041-78-8 ]
YieldReaction ConditionsOperation in experiment
95.2% With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; sodium carbonate In 1,4-dioxane; water at 105℃; for 16 h; Inert atmosphere To a mixture of 6-bromo-3,4-dihydro-2H-isoquinolin-1-one (19.0 g, 82.4 mmol),CH3B(OH)2 (20.8 g, 329 mmol) and Na2CO3 (18.4 g, 165 mmol) in 1,4-dioxane (200 mL)and water (10.0 mL) is added [1,1’-bis(diphenylphosphino)ferrocene]dichloropalladium (II) (2.46 g, 3.29 mmol) under a nitrogen atmosphere and the mixture is stirred at 105 °C for 16 hours under a nitrogen atmosphere. The suspension is filtered through a pad of diatomaceous earth and the filter cake is washed with DCM (3 x250 mL). The combined filtrates are washed with water (100 mL) and brine (80 mL), dried over Na2SO4, and the solvent isevaporated under reduced pressure. The crude product is purified by silica gel flash chromatography, eluting with a gradient of 0percent to 50percent EtOAc in PE to give the title compound (13.0 g, 95.2percent) as a yellow solid. ES/MS (m/z): 162.0 (M+H), ‘H NIVIR (400MHz, CDC13) 7.94 (d, J=8.0 Hz, 1H), 7.15 (d, J=7.8 Hz, 1H), 7.02 (s, 1H), 6.89 (br s, 1H),3.55 (dt, J=2.9, 6.6 Hz, 2H), 2.94 (t, J=6.5 Hz, 2H), 2.37 (s, 3H).
Reference： [1] Patent: WO2018/160406, 2018, A1, . Location in patent: Page/Page column 10; 11
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