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[ CAS No. 943-88-4 ] 1-(P-Methoxyphenyl)-1-buten-3-one

Cat. No.: A129524
Chemical Structure| 943-88-4
Chemical Structure| 943-88-4
Structure of 943-88-4 * Storage: Sealed in dry,Room Temperature
Purity Size Price USA Stock *0-1 Day Global Stock *5-7 Days Quantity
95% 100mg $24.00 Inquiry Inquiry
95% 250mg $35.00 Inquiry Inquiry
95% 1g $56.00 Inquiry Inquiry

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Product Details of [ 943-88-4 ]

CAS No. :943-88-4 MDL No. :MFCD00017251
Formula : C11H12O2 Boiling Point : -
Linear Structure Formula :CH3OC6H4CHCHC(CH3)O InChI Key :WRRZKDVBPZBNJN-ONEGZZNKSA-N
M.W : 176.21 Pubchem ID :736889
Synonyms :

Calculated chemistry of [ 943-88-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.18
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 52.84
TPSA : 26.3 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) : -5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.31
Log Po/w (XLOGP3) : 2.25
Log Po/w (WLOGP) : 2.19
Log Po/w (MLOGP) : 1.95
Log Po/w (SILICOS-IT) : 2.7
Consensus Log Po/w : 2.28

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.49
Solubility : 0.566 mg/ml ; 0.00321 mol/l
Class : Soluble
Log S (Ali) : -2.44
Solubility : 0.642 mg/ml ; 0.00364 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.95
Solubility : 0.199 mg/ml ; 0.00113 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.91

Safety of [ 943-88-4 ]

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

Application In Synthesis of [ 943-88-4 ]

* 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.

  • Downstream synthetic route of [ 943-88-4 ]

[ 943-88-4 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 943-88-4 ]
  • [ 14150-94-8 ]
  • 2-[2-(4-methoxyphenyl)ethenyl]-5-nitropyridine [ No CAS ]
YieldReaction ConditionsOperation in experiment
94% With ammonium acetate; In ethanol; at 65℃; for 24h; General procedure: To a solution of the dinitropyridone 1 (50 mg, 0.25 mmol) in ethanol (10 mL), 4-phenyl-3-buten-2-one (4a) (36.5 mg, 0.25 mmol) and NH4OAc (578 mg, 7.5 mmol) were added, and the resultant mixture was heated at 65 C for 24 h. After removal of the solvent, the residue was washed with benzene (3 × 10 mL) to remove unreacted ketone 4a and treated with column chromatography on silica gel (eluent: hexane/ethyl acetate =95/5) to afford 5-nitro-2-(2-phenylethenyl)pyridine (5a) (41 mg, 0.18 mmol, 72%) as a yellow powder. The reactions of the dinitropyridone 1 with other ketones 4b-f or 10a-c were performed in a similar way.
  • 2
  • [ 943-88-4 ]
  • [ 186534-02-1 ]
  • (1E,4E)-1-(4-methoxyphenyl)-5-(3,5,6-trimethylpyrazin-2-yl)-penta-1,4-dien-3-one [ No CAS ]
  • 3
  • [ 3240-35-5 ]
  • [ 943-88-4 ]
  • 4-((1E,4E)-5-(4-methoxyphenyl)-3-oxopenta-1,4-dien-1-yl)benzenesulfonamide [ No CAS ]
  • 4
  • [ 4139-61-1 ]
  • [ 943-88-4 ]
  • (4R)-9-bromo-2-hydroxy-4-(4-methoxyphenyl)-2-methyl-3,4-dihydropyrano[3,2-c]chromen-5(2H)-one [ No CAS ]
  • (4S)-9-bromo-2-hydroxy-4-(4-methoxyphenyl)-2-methyl-3,4-dihydropyrano[3,2-c]chromen-5(2H)-one [ No CAS ]
  • 5
  • [ 4139-61-1 ]
  • [ 943-88-4 ]
  • C20H17BrO5 [ No CAS ]
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