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[ CAS No. 202475-60-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 202475-60-3
Chemical Structure| 202475-60-3
Structure of 202475-60-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 202475-60-3 ]

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Product Details of [ 202475-60-3 ]

CAS No. :202475-60-3 MDL No. :MFCD01862614
Formula : C16H15N3O3 Boiling Point : -
Linear Structure Formula :- InChI Key :HOZUXBLMYUPGPZ-UHFFFAOYSA-N
M.W : 297.31 Pubchem ID :3794
Synonyms :
Jak3 inhibitor I;WHI-P131;WHI-P131, WHI P-131, WHI P131, Janex 1
Chemical Name :4-((6,7-Dimethoxyquinazolin-4-yl)amino)phenol

Calculated chemistry of [ 202475-60-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 16
Fraction Csp3 : 0.12
Num. rotatable bonds : 4
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 84.09
TPSA : 76.5 ?2

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 : Yes
Log Kp (skin permeation) : -5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.37
Log Po/w (XLOGP3) : 3.0
Log Po/w (WLOGP) : 3.1
Log Po/w (MLOGP) : 1.65
Log Po/w (SILICOS-IT) : 2.2
Consensus Log Po/w : 2.46

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.85
Solubility : 0.0422 mg/ml ; 0.000142 mol/l
Class : Soluble
Log S (Ali) : -4.27
Solubility : 0.0159 mg/ml ; 0.0000536 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.57
Solubility : 0.000804 mg/ml ; 0.0000027 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.47

Safety of [ 202475-60-3 ]

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 [ 202475-60-3 ]

* 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 [ 202475-60-3 ]

[ 202475-60-3 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 123-30-8 ]
  • [ 13790-39-1 ]
  • [ 202475-60-3 ]
YieldReaction ConditionsOperation in experiment
98% In isopropyl alcohol; at 85℃; for 2h; A mixture of <strong>[13790-39-1]4-chloro-6,7-dimethoxyquinazoline</strong> (1.00 g, 4.452 mmol, 1.00 equiv) and 4-aminophenol (583 mg, 5.342 mmol, 1.20 equiv) in isopropanol (15 mL) was stirred at 85C for 2 h. After cooled to room temperature, the solid was collected by filtration, washed with methanol (15 mL x 2) and dried in vacuo to give 1.30 g (98%) of 4-(6,7-dimethoxyquinazolin-4- ylamino)phenol as an off-white solid. 1H-NMR (300 MHz, DMSO-rL, ppm): d 11.07 (s, 1H), 9.66 (s, 1H), 8.70 (s, 1H), 8.22 (s, 1H), 7.45-7.40 (m, 2H), 7.32 (s, 1H), 6.88-6.82 (m, 2H), 3.99 (s, 3H), 3.97 (s, 3H).
With triethylamine; In ethanol; 4-(4'-hydroxyphenyl)amino-6,7-dimethoxyquinazoline was prepared by the condensation of <strong>[13790-39-1]4-chloro-6,7-dimethoxyquinazoline</strong> with 4-aminophenol as outlined below in Scheme 2 above. Specifically, a mixture of <strong>[13790-39-1]4-chloro-6,7-dimethoxyquinazoline</strong> (448 mg, 2 mmols) and 4-aminophenol (2.5 mmols) in EtOH (20 ml) was heated to reflux. After refluxing for 4 to 24 hours, an excess amount of Et3N was added, and the solvent was concentrated to give the crude product which was recrystallized from DMF.
Heating; General procedure: 4-Chloro-6,7-dimethoxyquinazoline 3 and the required nucleophile were heated in solvent either thermally or using microwave heating until no further reaction was observed. On cooling, the hydrochloride salt was isolated by filtration. Alternative isolation procedures were employed if precipitation did not occur. Additional purification by preparative HPLC or flash column chromatography was employed in some cases. Spectroscopic data for compounds 4 [13], 6-9 [14-16], 20-21 [13], 25 [13], 28 [17] and 30 [18] are in agreement with those reported in the literature.
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