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[ CAS No. 23428-77-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 23428-77-5
Chemical Structure| 23428-77-5
Chemical Structure| 23428-77-5
Structure of 23428-77-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 23428-77-5 ]

CAS No. :23428-77-5 MDL No. :MFCD00183289
Formula : C16H16O3 Boiling Point : -
Linear Structure Formula :- InChI Key :KENKREVUSRTHDA-UHFFFAOYSA-N
M.W : 256.30 Pubchem ID :307190
Synonyms :

Calculated chemistry of [ 23428-77-5 ]

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.19
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 74.11
TPSA : 35.53 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.71 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.7
Log Po/w (XLOGP3) : 3.04
Log Po/w (WLOGP) : 3.32
Log Po/w (MLOGP) : 2.49
Log Po/w (SILICOS-IT) : 3.81
Consensus Log Po/w : 3.07

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.48
Solubility : 0.0846 mg/ml ; 0.00033 mol/l
Class : Soluble
Log S (Ali) : -3.45
Solubility : 0.0905 mg/ml ; 0.000353 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.53
Solubility : 0.000762 mg/ml ; 0.00000297 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.1

Safety of [ 23428-77-5 ]

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 [ 23428-77-5 ]

* 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 [ 23428-77-5 ]
  • Downstream synthetic route of [ 23428-77-5 ]

[ 23428-77-5 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 6100-74-9 ]
  • [ 100-39-0 ]
  • [ 23428-77-5 ]
YieldReaction ConditionsOperation in experiment
93%
Stage #1: With potassium carbonate In acetone at 20℃; for 0.5 h;
Stage #2: for 16 h; Reflux
In 200 ml flask solanaceae of, 3-hydroxy -4 methoxyacetic aminoacetophenone of 4. 66g (28. 1mmol, 1. 0eq. ), Potassium carbonate 3. 89g (28. 1mmol, 1. 0eq. ), Containing 50 ml monohydroxyacetone, 30 minutes after stirring at room temperature, 3 a benzyl bromide. 5 ml (29. 4mmol, 1. 0eq. ) Addition, 16 back to the time. After cooling, condensing, purified water is added to 150 ml, extracted with chloroform (100 ml × 4), magnesium sulfate waterlessly org. layer by drying, filtering, concentrated, recrystallization (ethyl acetate 3 ml), suction filtration, vacuum drying, a first crystal is obtained. Concentrating somas, recrystallization (ethyl acetate 0. 5 ml), suction filtration, vacuum drying, a second crystal is obtained. The corallite crystal (compd. (IV1)), yielding: 6. 69g (26. 1mmol, 93percent)is obtained.
Reference: [1] Patent: JP2015/214531, 2015, A, . Location in patent: Paragraph 0188; 0189; 0190
[2] Bulletin of the Chemical Society of Japan, 2016, vol. 89, # 1, p. 125 - 134
[3] Beilstein Journal of Organic Chemistry, 2015, vol. 11, p. 884 - 892
[4] Journal of Heterocyclic Chemistry, 2018, vol. 55, # 3, p. 670 - 684
[5] Phytochemistry (Elsevier), 1991, vol. 30, # 7, p. 2438 - 2439
[6] Patent: EP1447405, 2004, A1, . Location in patent: Page 28-29
[7] Patent: EP1566379, 2005, A1, . Location in patent: Page/Page column 21
  • 2
  • [ 154490-49-0 ]
  • [ 23428-77-5 ]
Reference: [1] Tetrahedron, 1993, vol. 49, # 45, p. 10305 - 10316
  • 3
  • [ 621-59-0 ]
  • [ 100-44-7 ]
  • [ 23428-77-5 ]
Reference: [1] Tetrahedron, 1993, vol. 49, # 45, p. 10305 - 10316
  • 4
  • [ 1131-62-0 ]
  • [ 23428-77-5 ]
Reference: [1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1982, vol. 21, # 3, p. 186 - 188
[2] Beilstein Journal of Organic Chemistry, 2015, vol. 11, p. 884 - 892
[3] Journal of Heterocyclic Chemistry, 2018, vol. 55, # 3, p. 670 - 684
  • 5
  • [ 6100-74-9 ]
  • [ 100-44-7 ]
  • [ 23428-77-5 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1959, p. 854
[2] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1982, vol. 21, # 3, p. 186 - 188
  • 6
  • [ 6346-05-0 ]
  • [ 23428-77-5 ]
Reference: [1] Tetrahedron, 1993, vol. 49, # 45, p. 10305 - 10316
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