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[ CAS No. 193620-69-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 193620-69-8
Chemical Structure| 193620-69-8
Structure of 193620-69-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 193620-69-8 ]

CAS No. :193620-69-8 MDL No. :MFCD05865245
Formula : C23H19NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :KUEYYIJXBRWZIB-UHFFFAOYSA-N
M.W : 357.40 Pubchem ID :9885087
Synonyms :

Calculated chemistry of [ 193620-69-8 ]

Physicochemical Properties

Num. heavy atoms : 27
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.09
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 109.61
TPSA : 47.56 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.13 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.42
Log Po/w (XLOGP3) : 4.72
Log Po/w (WLOGP) : 4.04
Log Po/w (MLOGP) : 3.22
Log Po/w (SILICOS-IT) : 4.81
Consensus Log Po/w : 4.04

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.26
Solubility : 0.00197 mg/ml ; 0.00000551 mol/l
Class : Moderately soluble
Log S (Ali) : -5.45
Solubility : 0.00127 mg/ml ; 0.00000357 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -8.16
Solubility : 0.00000246 mg/ml ; 0.0000000069 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.87

Safety of [ 193620-69-8 ]

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 [ 193620-69-8 ]

* 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 [ 193620-69-8 ]

[ 193620-69-8 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 59-48-3 ]
  • [ 90-96-0 ]
  • TAS-301 [ No CAS ]
YieldReaction ConditionsOperation in experiment
77.3% With pyridine; titanium(IV) isopropylate In tetrahydrofuran at 60℃; for 5h; Inert atmosphere; 5 2-nonanone (2.66 g, 20 mmol) and 4,4'-dimethoxybenzophenone (5.81 g, 24 mmol) were dissolved.In 100 mL of THF, followed by the addition of pyridine (3.2 mL, 40 mmol), tetraisopropyl titanate (IV) (17.8 mL, 60 mmol), mixtureThe reaction was carried out at 60 ° C for 5 h under N2 protection, and the THF was spun dry using a vacuum rotary evaporator, then dissolved in DCM/H2O and extracted with a Buchner funnel.The filtrate was extracted three times, and the DCM layer was concentrated, and then purified by column chromatography to obtain a gold-yellow solid INDO-DOMe (aggregation-inducing luminescent material) with a yield of 5.53 g and a yield of 77.3%.
55% With sodium hydride In tetrahydrofuran for 120h; Heating / reflux; 65 NaH (50% dispersion in oil, 50 mg, 1 mmole) was added in one portion to a solution of 1, 3-dihydro-indol-2-one (130 mg, 1 mmole) in dry THF (5 mL). When the resulting gas evolution ceased bis- (4-methoxy-phenyl)-methanone (290 mg, 1.2 mmoles) was added in one portion. The reaction mixture was heated to reflux for about 3 days. Extra portions of NaH (in total 75 mg, 1.5 mmoles) were added over the next 2 days. H20 was then added (10 mL) and the pH of the crude was adjusted to 6-7 by addition of cold acetic acid. Crystals formed which were filtered and recrystallized from MeOH to afford 200 mg of the pure title compound (55% yield) (DMSO-d6) til037 (slH) 718 (m4H) 704 (m3H) 688 (d2H) 675 (d, lH), 6. 59 (t, lH), 6. 27 (d, lH), 3. 83 (s, 3H), 3. 79 (s, 3H).
55% With pyridine; titanium(IV) isopropylate In tetrahydrofuran at 60℃; for 10h;
  • 2
  • [ 696-62-8 ]
  • [ 55160-02-6 ]
  • [ 193620-69-8 ]
YieldReaction ConditionsOperation in experiment
16% With silver(I) acetate; palladium diacetate; acetic acid for 8h; Reflux;
  • 3
  • [ CAS Unavailable ]
  • [ 55160-02-6 ]
  • [ 193620-69-8 ]
YieldReaction ConditionsOperation in experiment
30% With silver(I) acetate; palladium diacetate; trimethylpyruvic acid at 120℃; for 60h;
  • 4
  • [ 59-48-3 ]
  • [ 728-87-0 ]
  • [ 193620-69-8 ]
YieldReaction ConditionsOperation in experiment
38% With [1,3-dibenzylbenzimidazol-2-ylidene]dichlorido(η6-p-cymene)ruthenium(II); caesium carbonate In 1,4-dioxane at 140℃; for 48h; Inert atmosphere; Sealed tube;
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