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[ CAS No. 796-77-0 ] {[proInfo.proName]}

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Chemical Structure| 796-77-0
Chemical Structure| 796-77-0
Structure of 796-77-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 796-77-0 ]

CAS No. :796-77-0 MDL No. :MFCD16457562
Formula : C19H23NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :GSTOOYJSPRJGDO-UHFFFAOYSA-N
M.W : 297.39 Pubchem ID :69931
Synonyms :

Calculated chemistry of [ 796-77-0 ]

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.32
Num. rotatable bonds : 8
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 89.74
TPSA : 29.54 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) : -5.27 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.49
Log Po/w (XLOGP3) : 4.01
Log Po/w (WLOGP) : 3.64
Log Po/w (MLOGP) : 2.94
Log Po/w (SILICOS-IT) : 4.08
Consensus Log Po/w : 3.63

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.09
Solubility : 0.0244 mg/ml ; 0.0000821 mol/l
Class : Moderately soluble
Log S (Ali) : -4.33
Solubility : 0.0138 mg/ml ; 0.0000465 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.32
Solubility : 0.000141 mg/ml ; 0.000000474 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.14

Safety of [ 796-77-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 796-77-0 ]

* 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 [ 796-77-0 ]
  • Downstream synthetic route of [ 796-77-0 ]

[ 796-77-0 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 869-24-9 ]
  • [ 1137-42-4 ]
  • [ 796-77-0 ]
YieldReaction ConditionsOperation in experiment
8.32 g With tetrabutylammomium bromide In acetone at 30 - 40℃; for 4.16667 h; (1) In a 250 ml three-necked flask equipped with a magnetic stirrer, a thermometer, a dropping funnel, and a condenser, 70 ml of acetone and 8.65 g (0.0437 mol) of 4-hydroxybenzophenone were added.Then pretreated 36.33g (0.1453mol exchange capacity)The D201FC exchange resin was added to a three-necked flask and stirred for heating.0.1 g of tetrabutylammonium bromide was added to the system.The system was heated to 30-40 °C.At this temperature, 5 g (0.0291 mol) of diethylaminochloroethane hydrochloride was added to the system and the addition was completed within ten minutes.Stirring was continued with stirring, and the reaction was monitored by HPLC, and the reaction was completed after 4 hours.Filtration was carried out, and the filtrate was distilled under reduced pressure to give about 15 g of a yellow oil. (2) To the oil was added 30 ml of methanol to dissolve, then 3.6 g of concentrated hydrochloric acid was added, and finally 45 ml of diethyl ether was added, which was formed as a white solid, and the upper liquid was pale yellow.Filter and wash the filter cake with ether. The finally obtained white solid was dissolved in 20 ml of water, and then adjusted to pH = 8 to 11 with a 2N sodium hydroxide solution of about 30 ml. (3) Extracted three times with methyl tert-butyl ether, 50 ml each time, and the organic phase was combined, washed once with saturated brine, and dried over 15 g of anhydrous sodium sulfate.After suction filtration and rotary evaporation, 8.32 g of 4-[2-(N,N-diethylamino)ethoxy]benzophenone was obtained.The yield was 96.27percent based on diethylaminochloroethane hydrochloride and the purity was 99.08percent.
Reference: [1] Journal of Medicinal Chemistry, 2001, vol. 44, # 7, p. 1072 - 1084
[2] Patent: CN108530390, 2018, A, . Location in patent: Paragraph 0044; 0045; 0046; 0047; 0048
  • 2
  • [ 100-35-6 ]
  • [ 1137-42-4 ]
  • [ 796-77-0 ]
Reference: [1] Journal of medicinal chemistry, 1965, vol. 8, p. 223 - 230
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