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[ CAS No. 51417-13-1 ] {[proInfo.proName]}

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Chemical Structure| 51417-13-1
Chemical Structure| 51417-13-1
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Product Details of [ 51417-13-1 ]

CAS No. :51417-13-1 MDL No. :MFCD16658881
Formula : C7H8BrNO Boiling Point : -
Linear Structure Formula :- InChI Key :UEHHXNZKBMALIY-UHFFFAOYSA-N
M.W : 202.05 Pubchem ID :12272664
Synonyms :

Calculated chemistry of [ 51417-13-1 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.29
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 44.63
TPSA : 22.0 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) : -6.7 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.19
Log Po/w (XLOGP3) : 1.17
Log Po/w (WLOGP) : 1.46
Log Po/w (MLOGP) : 1.7
Log Po/w (SILICOS-IT) : 2.02
Consensus Log Po/w : 1.71

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.27
Solubility : 1.08 mg/ml ; 0.00532 mol/l
Class : Soluble
Log S (Ali) : -1.23
Solubility : 12.0 mg/ml ; 0.0593 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.74
Solubility : 0.369 mg/ml ; 0.00182 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.73

Safety of [ 51417-13-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P301+P312+P330 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 51417-13-1 ]

* 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 [ 51417-13-1 ]
  • Downstream synthetic route of [ 51417-13-1 ]

[ 51417-13-1 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 51417-13-1 ]
  • [ 73183-34-3 ]
  • [ 1425045-01-7 ]
YieldReaction ConditionsOperation in experiment
100% With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; potassium acetate In 1,4-dioxane; water at 85℃; for 16 h; Inert atmosphere Nitrogene was passed through dioxane and this solution ( 2.0 mL) was then added to a mixture of the 5-bromo-1,3-dimethylpyridin-2(1H)-one (75 mg, 0.37 mmol), bis(pinacolato)diboron ( 113 mg, 0.445 mmol) and KOAc (109 mg, 1.11 mmol) followed by the addition of the catalyst PdCl2(dppf).CH2Cl2 (30 mg, 0.037 mmol). The reaction mixture was heated at 85 oC for 16 hours then diluted with EtOAc and and filtered on a pad of Celite®. The filtrate was concentrated under vacuum, resulting in the crude title compound (169 mg, 0.678 mmol, quantitative yield) as brown oil.
Reference: [1] Patent: WO2016/196644, 2016, A1, . Location in patent: Paragraph 709; 710
[2] Journal of Medicinal Chemistry, 2016, vol. 59, # 10, p. 4462 - 4475
[3] Patent: WO2014/78323, 2014, A1, . Location in patent: Paragraph 00584
[4] Patent: US2018/44335, 2018, A1, . Location in patent: Paragraph 0459-0460
[5] Patent: WO2018/102452, 2018, A2, . Location in patent: Paragraph 693; 694
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