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[ CAS No. 120-46-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 120-46-7
Chemical Structure| 120-46-7
Structure of 120-46-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 120-46-7 ]

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Product Details of [ 120-46-7 ]

CAS No. :120-46-7 MDL No. :MFCD00003085
Formula : C15H12O2 Boiling Point : -
Linear Structure Formula :CH2(CC6H5O)2 InChI Key :NZZIMKJIVMHWJC-UHFFFAOYSA-N
M.W : 224.25 Pubchem ID :8433
Synonyms :
Chemical Name :1,3-Diphenylpropane-1,3-dione

Calculated chemistry of [ 120-46-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.07
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 66.35
TPSA : 34.14 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.52 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.94
Log Po/w (XLOGP3) : 3.03
Log Po/w (WLOGP) : 3.14
Log Po/w (MLOGP) : 2.51
Log Po/w (SILICOS-IT) : 3.65
Consensus Log Po/w : 2.86

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.4
Solubility : 0.0898 mg/ml ; 0.0004 mol/l
Class : Soluble
Log S (Ali) : -3.41
Solubility : 0.0868 mg/ml ; 0.000387 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.22
Solubility : 0.00134 mg/ml ; 0.00000597 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.27

Safety of [ 120-46-7 ]

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 [ 120-46-7 ]

* 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 [ 120-46-7 ]

[ 120-46-7 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 113-00-8 ]
  • [ 120-46-7 ]
  • [ 40230-24-8 ]
  • 2
  • [ 84851-56-9 ]
  • [ 120-46-7 ]
  • methyl 4-(3-benzoyl-4-oxo-4-phenyl-2-butyl)benzoate [ No CAS ]
  • 3
  • [ 50-01-1 ]
  • [ 120-46-7 ]
  • [ 40230-24-8 ]
  • 4
  • [ 86-86-2 ]
  • [ 120-46-7 ]
  • [ 1235999-34-4 ]
  • 5
  • [ 1794-45-2 ]
  • [ 120-46-7 ]
  • [ 1313870-32-4 ]
  • 6
  • [ 7697-25-8 ]
  • [ 120-46-7 ]
  • 6-methoxy-3-phenyl-1H-isochromen-1-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
95% With potassium carbonate; In dimethyl sulfoxide; at 100℃; for 2h;Inert atmosphere; Sealed tube; General procedure: 2-chlorobenzoic acids (1a, 0.2 mmol), pentane-2,4-dione (2a, 2 eq), Cu NPs (1.3 mg, 10 molpercent), K2CO3 (2.0 equiv) and 1.5 mL of DMSO were added into a 5-mL sealed tube under N2. The mixture was stirred at 100 °C for 2 h. The reaction mixture was then purified by flash column chromatography on silica gel (hexanes/EtOAc 15:1). Compound 3a was obtained in >92percent of yield.
  • 7
  • [ 354-64-3 ]
  • [ 456-14-4 ]
  • [ 120-46-7 ]
  • 2-(4-fluorophenyl)-4-phenyl-5-benzoyl 6-trifluoromethylpyrimidine [ No CAS ]
YieldReaction ConditionsOperation in experiment
78% With sodium hydroxide; In N,N-dimethyl-formamide; at 20℃; for 4h; Put <strong>[456-14-4]4-fluorobenzamidine hydrochloride</strong> and sodium hydroxide into a 25 mL round bottom flask and inject 3 mL of N, N dimethyl Amide solvent, pretreatment and in addition to acid to give free amidine. then, Dibenzoylmethane is added at room temperature Pentafluoride iodine Ethane. Indoor lighting and room temperature reaction 4h, TLC to monitor the reaction end, stop the reaction, the mixture. [0159] molar ratio, dibenzoylmethane: pentafluoroiodoethane: 4-Fluorobenzamidine Hydrochloride: Sodium Hydroxide = 1.0: 1.1: 1.1: 4.1; [0160] 2. The mixture was extracted three times with water, the organic phases were combined, The organic solvent was removed by distillation under reduced pressure to give crude product; [0161] 3. The crude product was chromatographed on silica gel eluting with eluent (petroleum ether: ethyl acetate = 250: 1) to give A white solid was the product of 2- (4-fluorophenyl) -4-phenyl-5-benzoyl 6-trifluoromethylpyrimidine in a yield of 78percent
  • 8
  • [ 67-66-3 ]
  • [ 6638-05-7 ]
  • gadolinium(III) chloride hexahydrate [ No CAS ]
  • [ 120-46-7 ]
  • 2C78H62Gd2O14*CHCl3 [ No CAS ]
  • 9
  • [ 67-66-3 ]
  • [ 6638-05-7 ]
  • dysprosium(III) chloride hexahydrate [ No CAS ]
  • [ 120-46-7 ]
  • 2C78H62Dy2O14*CHCl3 [ No CAS ]
  • 10
  • [ 4596-92-3 ]
  • [ 120-46-7 ]
  • [ 1621417-12-6 ]
YieldReaction ConditionsOperation in experiment
85% With oxygen; caesium carbonate; copper(I) bromide; at 130℃; for 24.0h;Schlenk technique; 5-chloro 2,1-benzisoxazole (0.3 mmol, 46.0 mg),Dibenzoylmethane (0.6 mmol, 134.5 mg), copper bromide (0.045 mmol, 10.0 mg) and cesium carbonate (0.6 mmol, 195.5 mg) were added to a 25 ml Schlenk tube, and the reaction tube was replaced under reduced pressure. Oxygen conditions were three times.Hexafluoroisopropanol (2 ml) was added and stirred at 130 C for 24 hours.After the completion of the reaction, a 200-mesh column chromatography silica gel was added, and the solvent was evaporated under reduced pressure. The crude product was subjected to silica gel column chromatography and washed with petroleum ether and ethyl acetate ( petroleum ether: ethyl acetate = 20:1). Take off,By using TLC elution tracking detection, the eluate containing the target product is collected, the target product eluate is combined, and concentrated by evaporation to obtain a quinoline compound represented by the above structural formula o.The yield was 85%.This material is a white solid.
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