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CAS No. : | 1123169-41-4 | MDL No. : | MFCD11858521 |
Formula : | C8H5BrN2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | UXVYREUIHBIBKO-UHFFFAOYSA-N |
M.W : | 209.04 | Pubchem ID : | 18317814 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 10 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 47.24 |
TPSA : | 25.78 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.99 cm/s |
Log Po/w (iLOGP) : | 2.02 |
Log Po/w (XLOGP3) : | 2.23 |
Log Po/w (WLOGP) : | 2.39 |
Log Po/w (MLOGP) : | 1.75 |
Log Po/w (SILICOS-IT) : | 2.65 |
Consensus Log Po/w : | 2.21 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.21 |
Solubility : | 0.128 mg/ml ; 0.000611 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.41 |
Solubility : | 0.82 mg/ml ; 0.00392 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.19 |
Solubility : | 0.0136 mg/ml ; 0.0000652 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.32 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-H335 | Packing Group: | N/A |
GHS Pictogram: |
* 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.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
38% | With sodium carbonate;bis-triphenylphosphine-palladium(II) chloride; In water; acetonitrile; at 150.0℃; for 0.166667h;microwave irradiation; | To a solution of 0.10 g (0.37 mmol) of methyl [4-(3-cyclopropylpyrazin-2- yl)phenyl]acetate in 0.75 ml of MeOH was added 0.75 mL (0.75 mmol) of IN LiOH. After Ih at room temperature, the reaction mixture was acidified with 1 N HCl, extracted twice with ethyl acetate. The combined organic layers were washed with brine. The organic layer was dried over Na2SO4, filtered and concentrated in vacuo to afforded 0.080 g (84%) of [4-(3- cyclopropylpyrazin-2-yl)phenyl]acetic acid. ES-MS M+l = 255.1.2-(4-Quinazolin-8-ylphenv?-N-{riR)-l-|"5-(2,2,2-trifluoroethoxy)pyridin-2-yl]ethvUacetamide To a suspension of (R)-I -[5-(2,2,2-trifluoroethoxy)pyridin-2-yl]ethylamine bis- HCl (0.75 g, 2.6 mmol), 4-(4,4,5,5-tetramethyl-l,3,2-dioxaborolan-2-yl)phenylacetic acid (0.67 g, 2.6 mmol), EDC (0.59 g, 3.1 mmol), and l-hydroxy-7-azabenzotriazole (0.42 g, 3.1 mmol) in <n="44"/>DMF (5 mL) was added diisopropylethylamine (1.8 mL, 10.2 mmol). After stirring for 90 min at room temperature, the reaction mixture was loaded directly onto a silica gel column and purified by normal phase chromatography (20-80% EtOAc/hexanes) to give 2-[4-(4,4,5,5-tetramethyl- l,3,2-dioxaborolan-2-yl)phenyl)]-N-{(lR)-l-[5-(2,2,2-trifluoroethoxy)pyridin-2- yl]ethyl}acetamide (0.77 g, 65%) as a viscous oil that slowly solidified to a white solid. MS (Electrospray): m/z 465.1 (M+H). To a microwave vial containing 2-[4-(4,4,5,5-tetramethyl- 1 ,3 ,2-dioxaborolan-2-yl)phenyl)] -N- { ( 1 R)- 1 - [5 -(2,2,2-trifluoroethoxy)pyridin-2- yl] ethyl }acetamide (50 mg, 0.11 mmol), <strong>[1123169-41-4]8-bromoquinazoline</strong> (25 mg, 0.12 mmol), and bis(triphenylphosphine)palladium(II)chloride (10 mg, 0.01 mmol) in acetonitrile (1 mL) was added aqueous IM sodium carbonate (1 mL, 1.0 mmol) and the mixture was heated in a microwave at 150 C for 10 min. The top organic layer was removed, loaded onto a silica gel column and purified by normal phase chromatography (30-100% EtOAc/hexanes) to give 2-(4- quinazolin-8-ylphenyl)-N- {( 1 R)- 1 -[5-(2,2,2-trifluoroethoxy)pyridin-2-yl]ethyl} acetamide (21 mg, 38%) as a white solid. 1H NMR (400MHz, CDCl3) delta 9.46 (s, IH), 9.37 (s, IH), 8.25 (d, J=2.4 Hz, IH), 7.96 (m, 2H), 7.75 (m, IH), 7.69 (d, J=8.2 Hz, 2H), 7.44 (d, J=8.2 Hz, 2H), 7.22 (m, 2H), 6.79 (d, J=7.2 Hz, IH), 5.16 (m, IH), 4.37 (q, J=8.0 Hz, 2H), 3.68 (s, 2H), 1.44 (d, J=6.8 Hz, 3H); MS (Electrospray): m/z 467.1 (M+H). FLIPR alphall IP = 19 nM. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; sodium carbonate; In 1,4-dioxane; water; at 120.0℃; for 0.08333330000000001h;Sealed tube; Microwave irradiation; | tert-Butyl 4-(6-chloro-[7,8'-biquinazolin]-4-yl)piperazine-1-carboxylate To a solution of (4-(4-(tert-butoxycarbonyl)piperazin-1-yl)-6- chloroquinazolin-7-yl)boronic acid (108 mg, 1.0 eq.) in dioxane (4 mL) in the sealed tube, <strong>[1123169-41-4]8-bromoquinazoline</strong> (79 mg, 1.3 eq.), PdCl2(dppf) (26 mg, 0,1 eq.) and aqueous Na2CO3 (1M, 2 mL) we added. The resulting mixture was stirred at 120 oC for 5 min in the Microwave Reactor. After cooling down, it was filtered and partitioned between EtOAc and water. The organic layer was dried over Na2SO4 and concentrated in vacuo. The residue was used directly in the next step. |
[ 956100-62-2 ]
8-Bromo-2-chloroquinazolin-4-amine
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