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CAS No. : | 80460-73-7 | MDL No. : | MFCD03001333 |
Formula : | C6H9BClNO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | QBYGJJSFMOVYOA-UHFFFAOYSA-N |
M.W : | 173.41 | Pubchem ID : | 2734614 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 3.0 |
Molar Refractivity : | 47.64 |
TPSA : | 66.48 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -6.68 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 0.95 |
Log Po/w (WLOGP) : | -0.24 |
Log Po/w (MLOGP) : | 0.0 |
Log Po/w (SILICOS-IT) : | -1.44 |
Consensus Log Po/w : | -0.15 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.85 |
Solubility : | 2.44 mg/ml ; 0.0141 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.93 |
Solubility : | 2.02 mg/ml ; 0.0117 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -0.9 |
Solubility : | 21.9 mg/ml ; 0.126 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.5 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | 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 |
---|---|---|
28% | With tetrakis(triphenylphosphine) palladium(0); sodium carbonate In 1,4-dioxane; water at 100℃; Inert atmosphere; | 3.2 7-Bromoquinazolin-2-amine (Compound 5) and p-Aminobenzene boronic acid hydrochloride were used to prepare 7 (4-aminophenyl) quinazolin-2-amine by Suzuki coupling reaction ) 2 g (8.9 mmol) of 7-bromoquinazolin-2-amine,1.54 g (8.9 mmol) of p-aminobenzene boronic acid hydrochloride,2.8 g (26.7 mmol) of anhydrous sodium carbonate and 1.03 g (0.89 mmol)The catalyst Pd (PPh3) 4 was dissolved in a mixture of 120 mL of 1,4-dioxane and 40 mL of water,The reaction was carried out at 100 ° C overnight under nitrogen,After completion of the reaction, the reaction solution was cooled to room temperature,The filter cake was washed with 1,4-dioxane,The filtrate was collected and dried to give a residue,The residue was subjected to column chromatography (elution solvent: petroleum ether: ethyl acetate = 3: 1, volume ratio)To give 0.8 g of 7- (4-aminophenyl) quinazolin-2-amine in about 28% yield; |
28% | With tetrakis(triphenylphosphine) palladium(0); sodium carbonate In 1,4-dioxane; water at 100℃; Inert atmosphere; | 1.2 2) Preparation 7-(4-aminophenyl)quinazolin-2-amine (compound 4) from Suzuki coupling reaction of 7-bromoquinazolin-2-amine (compound 2) and p- aminophenylboronic acid hydrochloride (compound 3) (8.9 mmol) of p-aminophenylboronic acid hydrochloride, 2.8 g (26.7 mmol) of anhydrous sodium carbonate and 1.03 g (0.89 mmol) of catalyst Pd (PPh3) 4 was dissolved in a mixed solution of 120 mL of 1,4-dioxane and 40 mL of water and reacted under a nitrogen atmosphere at 100 ° C. overnight.After the reaction was cooled to room temperature, suction filtered, the filter cake was washed with 1,4-dioxane, the filtrate was collected,The residue was spin-dried, the residue was separated by chromatography (eluting solvent petroleum ether: ethyl acetate = 3: 1,By volume) to give 0.8 g of 7- (4-aminophenyl) quinazolin-2-amine in a yield of about 28%; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
80% | With tetrakis(triphenylphosphine) palladium(0); Aliquat 336; potassium carbonate; In tetrahydrofuran; at 75℃; for 24h;Inert atmosphere; | A solution of 8.579 g (0.03 mol) of <strong>[58556-75-5]2,7-dibromonaphthalene</strong>, 11.272 g (0.065 mol) of p-aminophenylboronic acid hydrochloride was added to 500 ml of a three-necked flask, 400 ml of tetrahydrofuran was added, and 2 mol / L potassium carbonate solution 97.5ml and the right amount of Aliquat336, after magnetic stirring and argon gas,oil bath heated to 75C by adding 0.100g tetrakis (triphenylphosphine) palladium, the reaction was refluxed for 24h. The reaction solution is poured into water and precipitated in a large amount. The filter was purged with a funnel and the solvent was evaporated under reduced pressure. The product was extracted with dichloromethane as themobile phase and silica gel as the stationary phase. The product was collected and spin dried to give an orange-red solid which was vacuum dried at 60 Cfor 24 h in 80% yield. |
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