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[ CAS No. 408359-52-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 408359-52-4
Chemical Structure| 408359-52-4
Chemical Structure| 408359-52-4
Structure of 408359-52-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 408359-52-4 ]

CAS No. :408359-52-4 MDL No. :MFCD06802407
Formula : C11H12O Boiling Point : -
Linear Structure Formula :- InChI Key :ORLYTWCECJKJCQ-UHFFFAOYSA-N
M.W : 160.21 Pubchem ID :15546464
Synonyms :

Calculated chemistry of [ 408359-52-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.1
TPSA : 17.07 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.36 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.22
Log Po/w (XLOGP3) : 2.7
Log Po/w (WLOGP) : 2.7
Log Po/w (MLOGP) : 2.3
Log Po/w (SILICOS-IT) : 3.25
Consensus Log Po/w : 2.64

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.77
Solubility : 0.271 mg/ml ; 0.00169 mol/l
Class : Soluble
Log S (Ali) : -2.71
Solubility : 0.311 mg/ml ; 0.00194 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.32
Solubility : 0.0765 mg/ml ; 0.000478 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.13

Safety of [ 408359-52-4 ]

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 [ 408359-52-4 ]

* 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 [ 408359-52-4 ]
  • Downstream synthetic route of [ 408359-52-4 ]

[ 408359-52-4 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 2142-63-4 ]
  • [ 411235-57-9 ]
  • [ 408359-52-4 ]
YieldReaction ConditionsOperation in experiment
94% With potassium phosphate tribasic heptahydrate; C45H53ClFeNO2PPd In water; toluene at 100℃; for 3 h; Inert atmosphere General procedure: Potassium phosphate (0.75 mmol) and IIe (1 mol percent) was added to the solution of aryl halides (0.25 mmol) and cyclopropylboronic acid (0.5 mmol) in toluene (2.0 mL) and water (100 μL). The mixture was heated to 100 °C for a proper time under nitrogen atmosphere and cooled to room temperature. Water (10 mL) was added and the mixture was extracted with EtOAc (3.x.15 mL), evaporated and purified by chromatography on silica gel.
Reference: [1] Tetrahedron, 2012, vol. 68, # 3, p. 900 - 905
[2] Patent: WO2016/201168, 2016, A1, . Location in patent: Paragraph 0703
[3] Patent: WO2017/214505, 2017, A1, . Location in patent: Paragraph 000559; 000560
  • 2
  • [ 39172-32-2 ]
  • [ 23719-80-4 ]
  • [ 408359-52-4 ]
YieldReaction ConditionsOperation in experiment
72%
Stage #1: for 5 h; Heating / reflux
Stage #2: for 5 h; Heating / reflux
Stage #3: With hydrogenchloride In tetrahydrofuran; water at 20℃; for 1.5 h;
Pd(PPh3)4 (640 mg) was added followed by the addition of 2-(3-bromo-phenyl)-2-methyl-[1,3]dioxolane (5.05 g, 20.87 mmol) in 80 mL of tetrahydrofuran.
The mixture was refluxed for 5 hours and another portion of cyclopropyl magnesium bromide (made from 2 g of bromocyclopropane and 0.4 g magnesium turnings in 15 mL of tetrahydrofuran) was added and the mixture was again refluxed for 5 hours.
The solution was poured into 1 N HCl (150 mL) and stirred at room temperature for 1.5 hours and the mixture was extracted with diethyl ether.
The extract was dried (Na2SO4) and concentrated.
The residue was chromatographed (30percent ethyl acetate/hexanes) to give 3-cyclopropyl-acetylphenone as an oil, 4.05 g, 72 percent.
Reference: [1] Patent: US2004/6058, 2004, A1, . Location in patent: Page/Page column 29
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