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[ CAS No. 41288-96-4 ] {[proInfo.proName]}

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Chemical Structure| 41288-96-4
Chemical Structure| 41288-96-4
Structure of 41288-96-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 41288-96-4 ]

CAS No. :41288-96-4 MDL No. :MFCD00234050
Formula : C5H4ClNO Boiling Point : -
Linear Structure Formula :- InChI Key :KVCOOWROABTXDJ-UHFFFAOYSA-N
M.W : 129.54 Pubchem ID :819821
Synonyms :

Calculated chemistry of [ 41288-96-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 31.27
TPSA : 33.12 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.13
Log Po/w (XLOGP3) : 1.42
Log Po/w (WLOGP) : 1.44
Log Po/w (MLOGP) : 0.4
Log Po/w (SILICOS-IT) : 1.61
Consensus Log Po/w : 1.2

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.09
Solubility : 1.05 mg/ml ; 0.00808 mol/l
Class : Soluble
Log S (Ali) : -1.72
Solubility : 2.47 mg/ml ; 0.019 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.03
Solubility : 1.21 mg/ml ; 0.00938 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.43

Safety of [ 41288-96-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 41288-96-4 ]

* 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 [ 41288-96-4 ]

[ 41288-96-4 ] Synthesis Path-Downstream   1~5

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  • [ 161511-85-9 ]
  • [ 203564-52-7 ]
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  • [ 13790-39-1 ]
  • [ 871690-77-6 ]
YieldReaction ConditionsOperation in experiment
90% With dmap; In dimethyl sulfoxide; at 80℃; for 3h; A mixture of <strong>[13790-39-1]4-chloro-6,7-dimethoxyquinazoline</strong> (0.63 g, 2.80 mmol), 6- chloropyridin-3-oi (0.37 g, 2.84 mol), and DMAP (0.35 g, 2.84 mmol) in DMSO (3 mL) was stirred at 80 C for 3 h. The reaction mixture was then cooled to room temperature and partitioned between water and ethyl acetate. The organic layer was separated and dried over sodium sulfate. The diying agent was filtered off, and the filtrate concentrated under reduced pressure to give a residue, which was purified by chromatography (ethyl acetate/hexanes = 6/4) to provide 4-((6-chloropyridin-3-yl)oxy)-6,7-dimethoxyquinazoline as a white solid (0.8 g,90%). fH NMR (DMSO-de, 300 MHz) 8 57 (s, 1H), 8.50 (d, ./= 3.0 Hz, 1H), 7.95 (dd, J= 8.7, 3.0 Hz, 1H), 7 67 (d, ,/ = 8.7 Hz, 1 1 1). 7 57 (s, 1 1 1). 7.40 (s, 1 1 1). 3.98 (s, 3H), 3.97 (s, 3H) ppm; MS m/e 318.1 (M i l)
83% Potassium t-butoxide (1 mL, 1 mmol, 1 M in THF) was added to 2-chloro-5-hydroxypyridine (198 mg, 1.5 mmol) under inert atmosphere. The reaction mixture was stirred at room temperature for 15 min, then a solution of 6,7-dimethoxy-4-chloroquinozoline (225 mg, 1 mmol) in DMSO (1 mL) was added. The resulting solution was heated to 75 C for 2 h. The reaction mixture was quenched with H20 (50 mL) and EtOAc (2 x 50 mL) was added to extract the aqueous solution. The combined organic layers were dried over Na2S04 then concentrated under vacuum. The residue was purified by flash chromatography (eluting with 60-(at)70% EtOAc in hexanes) to give 4-[(6-chloropyridin-3-yl)oxy]-6,7-dimethoxyquinazoline (264 mg; 0.83 mmol; 83% yield) ; MS (APCI) (M+H)+ 318. 1H NMR (400 MHz, CHLOROFORM-D) 6 ppm 4.04 (s, 3 H) 4.05 (s, 3 H) 7.42 (d, (at)8.6 Az, 1 H) 7.48 (s, 1 H) 7.63 (dd, J=8.6, 3.0 Hz, 1 H) 8.38 (d, JL2.8 Hz, 1 H) 8.57 (s, 1 H).
9.1g With dmap; In dimethyl sulfoxide; at 20 - 80℃; for 2h;Inert atmosphere; Under the argon, the DMAP (4.4g) added to the 4-chloro -6,7-dimethoxyquinazoline (8.0g) and 6-chloro-pyridine-3-ol (4.6g) of suspension in DMSO (20 ml), the bath temperature (80 C) heating and stirring 2 hours, at room temperature and to a cup. Later, the reaction solution is diluted with ethyl acetate, and washing water and saturated sodium bicarbonate aqueous solution. The organic layer is dried with anhydrous sodium sulfate and concentrated. The resulting residue with hexane-ethyl acetate (3:1) washing, to obtain the title compound (9.1g), which has the following physical property value.
9.1 g With dmap; In dimethyl sulfoxide; at 80℃; for 2h;Inert atmosphere; Example 7 4-[(6-chloro-3-pyridinyl)oxy]-6,7-dimethoxy quinazoline Under an argon atmosphere, DMAP (4.4 g) was added to a DMSO suspension (20 mL) of 4-chloro-6,7 dimethoxy quinazoline (CAS registration No: 13790-39-1) (8.0 g) and 6-chloropyridine-3-ol (4.6 g), and the mixture was heated and stirred at a bath temperature (80C) for two hours. The mixture was allowed to cool to room temperature. The reaction solution was diluted with ethyl acetate, and washed with water and a saturated sodium hydrogen carbonate aqueous solution. The organic layer was dried over anhydrous sodium sulfate and concentrated, and the resulting residue was washed with hexane-ethyl acetate (3:1) to obtain the title compound (9.1 g) having the following physical property values. TLC: Rf 0.16 (hexane: ethyl acetate =1:1); 1H-NMR (DMSO-d6): δ 3.97, 3.99, 7.41, 7.58, 7.69, 7.97, 8.50, 8.57.

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  • [ 89809-63-2 ]
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  • [ 1206972-45-3 ]
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