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[ CAS No. 141052-31-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 141052-31-5
Chemical Structure| 141052-31-5
Chemical Structure| 141052-31-5
Structure of 141052-31-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 141052-31-5 ]

CAS No. :141052-31-5 MDL No. :MFCD18204665
Formula : C10H8BrN Boiling Point : -
Linear Structure Formula :- InChI Key :AGMXSOARXXPPIJ-UHFFFAOYSA-N
M.W : 222.08 Pubchem ID :21992551
Synonyms :

Calculated chemistry of [ 141052-31-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.1
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 54.41
TPSA : 12.89 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.35
Log Po/w (XLOGP3) : 3.3
Log Po/w (WLOGP) : 3.31
Log Po/w (MLOGP) : 2.85
Log Po/w (SILICOS-IT) : 3.6
Consensus Log Po/w : 3.08

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.91
Solubility : 0.0272 mg/ml ; 0.000122 mol/l
Class : Soluble
Log S (Ali) : -3.25
Solubility : 0.126 mg/ml ; 0.000567 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.95
Solubility : 0.00251 mg/ml ; 0.0000113 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.39

Safety of [ 141052-31-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 141052-31-5 ]

* 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 [ 141052-31-5 ]
  • Downstream synthetic route of [ 141052-31-5 ]

[ 141052-31-5 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 78-94-4 ]
  • [ 141052-31-5 ]
YieldReaction ConditionsOperation in experiment
43%
Stage #1: With sulfuric acid In 1,4-dioxane at 20℃;
Stage #2: for 3 h; Heating / reflux
Stage #3: for 1 h; Heating / reflux
H2SO4 (14.4 mL, 270 mmol) is added to a solution of 3-bromoaniline (Aldrich, 30.0 g, 174 mmol) in 1,4-dioxane (1 L) at RT. The mixture is heated to reflux and treated with methyl vinyl ketone (Aldrich, 19.5 mL, 270 mmol) in 1,4-dioxane (50 mL) dropwise over 3 h. Heating is continued for 1 h after the addition, followed by removal of the solvent in vacuo. The residue is dissolved in water (100 ML), neutralized with Na2C03 and extracted with CH2C12. The combined organic extracts are washed with water and brine, dried (NA2SO4) and filtered. The filtrate is concentrated, and the residue chromatographed on silica gel (Biotage, eluting with 20percent EtOAc/Hexanes) to give the title compound, 15.0 g (43percent), as a brownish solid. H NMR (CDC13) otilde; 8.80-8. 75 (M, 1H), 8.30 (s, 1H), 7.90-7. 85 (M, 1H), 7.70-7. 65 (M, 1H), 7.25-7. 20 (M, 1H), 2.65 (s, 3H).
Reference: [1] Patent: WO2004/48383, 2004, A1, . Location in patent: Page 40-41
  • 2
  • [ 78-94-4 ]
  • [ 591-19-5 ]
  • [ 141052-31-5 ]
Reference: [1] Journal of Medicinal Chemistry, 2017, vol. 60, # 9, p. 3958 - 3978
[2] Journal of Medicinal Chemistry, 2017, vol. 60, # 16, p. 7146 - 7165
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