98.0%| A1458164|Formula:C15H12O|Molecular Weight:208.255250000+ products instock " />

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[ CAS No. 614-47-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 614-47-1
Chemical Structure| 614-47-1
Structure of 614-47-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 614-47-1 ]

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Product Details of [ 614-47-1 ]

CAS No. :614-47-1 MDL No. :
Formula : C15H12O Boiling Point : -
Linear Structure Formula :(C6H5)CHCH(COC6H5) InChI Key :DQFBYFPFKXHELB-VAWYXSNFSA-N
M.W : 208.26 Pubchem ID :637760
Synonyms :
Chemical Name :(E)-1,3-Diphenylprop-2-en-1-one

Calculated chemistry of [ 614-47-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 66.25
TPSA : 17.07 ?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) : -5.38 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.54
Log Po/w (XLOGP3) : 3.08
Log Po/w (WLOGP) : 3.47
Log Po/w (MLOGP) : 3.44
Log Po/w (SILICOS-IT) : 3.95
Consensus Log Po/w : 3.3

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.43
Solubility : 0.0776 mg/ml ; 0.000373 mol/l
Class : Soluble
Log S (Ali) : -3.11
Solubility : 0.163 mg/ml ; 0.000784 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.96
Solubility : 0.00229 mg/ml ; 0.000011 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.41

Safety of [ 614-47-1 ]

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 [ 614-47-1 ]

* 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.

  • Downstream synthetic route of [ 614-47-1 ]

[ 614-47-1 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 17374-26-4 ]
  • [ 614-47-1 ]
  • [ 102703-85-5 ]
  • 2
  • [ 538-28-3 ]
  • [ 614-47-1 ]
  • [ 5452-33-5 ]
  • 3
  • [ 1004-38-2 ]
  • [ 614-47-1 ]
  • [ 20732-44-9 ]
  • 5
  • [ 123-75-1 ]
  • [ 538-28-3 ]
  • [ 614-47-1 ]
  • 4,6-diphenyl-2-pyrrolidin-1-yl-pyrimidine [ No CAS ]
  • 6
  • [ 110-89-4 ]
  • [ 538-28-3 ]
  • [ 614-47-1 ]
  • [ 22539-53-3 ]
  • 7
  • [ 110-91-8 ]
  • [ 538-28-3 ]
  • [ 614-47-1 ]
  • 4-(4,6-diphenylpyrimidin-2-yl)morpholine [ No CAS ]
  • 9
  • [ 94465-25-5 ]
  • [ 614-47-1 ]
  • 3-(4-methoxyphenyl)-1,3-diphenyl-1-propanone [ No CAS ]
  • 10
  • [ 50-01-1 ]
  • [ 614-47-1 ]
  • [ 40230-24-8 ]
YieldReaction ConditionsOperation in experiment
31% With sodium hydroxide; In ethanol; water; for 6h;Heating / reflux; A mixture benzylidenacetophenone (38. 6 g, 0.185 mol, 1.1 eq. ) and guanidine hydrochloride (16 g, 0.168 mol, 1 eq. ) were refluxed in ethanol (150 mL). Sodium hydroxide (21.6 g, 0.539 mol, 3.2 eq. ) was dissolved in a minimum amount of water (40mL), and added dropwise to the refluxing mixture. The reaction mixture was then stirred at reflux for a further 6 h. Upon cooling, the reaction mixture was concentrated and then separated between ethyl acetate (200 mL) and water (200 mL). The aqueous layer was then extracted with ethyl acetate (2 x 100 mL). The combined organics were washed with water (200 mL) and brine (200 mL), dried over MgSO￠, and concentrated in vacuo. The crude product was then purified by column chromatography on Si02, eluting with dichloromethane. Recrystallisation from ethyl acetate gave clear colourless crystals yield 31% ; 1H NMR 8 (CDCIs) : 8. 09-8.04 (m, 4H, Ar), 7.54- 7.48 (m, 7H, Ar), 5. 25 (br s, 2H, NH2).
  • 11
  • [ 614-47-1 ]
  • [3-([(1R,2S)-2-(dimethylamino)-1-phenylpropyl]oxy}methyl)thiophen-2-yl]Cu(n-Bu)}Li [ No CAS ]
  • [ 40230-24-8 ]
  • 12
  • [ 1190-39-2 ]
  • [ 614-47-1 ]
  • [ 1012918-95-4 ]
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