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CAS No. : | 956101-10-3 | MDL No. : | MFCD11518968 |
Formula : | C8H4ClFN2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | - |
M.W : | 182.58 g/mol | Pubchem ID : | - |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 10 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 44.51 |
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) : | -5.76 cm/s |
Log Po/w (iLOGP) : | 2.05 |
Log Po/w (XLOGP3) : | 2.33 |
Log Po/w (WLOGP) : | 2.84 |
Log Po/w (MLOGP) : | 2.01 |
Log Po/w (SILICOS-IT) : | 2.99 |
Consensus Log Po/w : | 2.44 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.06 |
Solubility : | 0.16 mg/ml ; 0.000878 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.51 |
Solubility : | 0.564 mg/ml ; 0.00309 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.22 |
Solubility : | 0.0109 mg/ml ; 0.0000598 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.67 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
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* 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 |
---|---|---|
61% | With 1,8-diazabicyclo[5.4.0]undec-7-ene In acetonitrile at 80℃; for 18h; | 143 To a solution of 2-chloro, 7-fluoroquinazoline (150 mg, 0.82 mmol) in MeCN (5 mL) was added trans- aminocyclyhexanol (188 mg, 1.65 mmol) followed by DBU (244 uL, 1.65 mmol) and the mixture heated to 8O0C for 18 hours. The reaction was cooled to ambient temperature, the volatiles removed in vacuo, and the residue taken into minimum DCM. Purified by Biotage flash chromatography, eluting with 1 - 7% MeOH/DCM to afford the title compound as a white solid, 130 mg, 61 %. 1H NMR (400 MHz1 DMSO-D6) δ ppm 9.04 (1 H, s) 7.75 - 7.94 (1 H, m) 7.40 (1 H1 d, J=6.82 Hz) 7.15 (1 H, d, J=6.82 Hz) 6.95 - 7.10 (1 H, m) 4.55 (1 H, d, J=4.29 Hz) 3.79 (1 H, s) 3.39 (1 H, dd, J=9.22, 4.93 Hz) 1.68 - 2.01 (4 H, m) 1.17 - 1.46 (4 H, m). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With N-ethyl-N,N-diisopropylamine In dimethyl sulfoxide | Example 4: (+/-)-3-{4-[1 -(7-fluoro-quinazolin-2-ylamino)-3-methyl-butyl]-benzoylamino}- propionic acid Step A: Intermediate 12 was dissolved to form a 0.1 M solution in DMSO. 2- Chloro-7-fluoro-quinazoline (100 μηηοΙ, 1 .0 eq.) was added to an 8 mL vial followed by 1mL (100 μΓΤΐοΙ, 1.0 eq.) of the intermediate 12 DMSO solution. Diisopropylethylamine (35 μΐ, 200 μηηοΙ, 2.0 eq.) was added and the vial was capped and shaken at 80 °C for 16 h. The solvent was removed by lyophilization and the residue was used in the next step. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
27% | With N-ethyl-N,N-diisopropylamine In dimethyl sulfoxide at 100℃; Inert atmosphere; Sealed tube; | 231 5-BROMO-3-CYCLOPROPYL-1-(TRANS-3-((7-FLUOROQUINAZOLIN-2-YL)AMINO)CYCLOBUTYL)-1H-IMIDAZO[4,5-B]PYRAZIN-2(3H)-ONE A glass microwave reaction vessel was charged with 1-(trans-3-aminocyclobutyl)-5-bromo-3-cyclopropyl-1H-imidazo[4,5-b]pyrazin-2(3H)-one hydrochloride (Intermediate 82, 0.143 g, 0.397 mmol) and 2-chloro-7-fluoroquinazoline (0.118 g, 0.646 mmol). DMSO (2 mL) was added followed by N,N-diisopropylethylamine (0.300 mL, 1.725 mmol) and the reaction mixture was sealed under argon and heated at 100° C. overnight. The reaction was cooled room temperature and diluted with water. The precipitate was filtered to give an off-white solid. The material was dissolved in 4M HCl in dioxane and purified by reverse-phase HPLC (Gilson; Gemini-NX 10 m C18 110A AXIA, 100*50 mm column) eluting with 0.1% TFA-H2O:0.1% TFA CH3CN (9:1→1:9). The fractions containing the desired product were combined and concentrated in vacuo. The residue was dissolved in MeOH and loaded onto an Si-Carbonate (Silicycle) cartridge eluting with DCM/MeOH to give 50 mg (27%) of a white crystalline solid. ESI MS 469.9, 471.8 [M+1]. 1H NMR (300 MHz, DMSO-d6) δ ppm 9.13 (s, 1H), 8.16 (s, 1H), 8.13 (d, J=6.43 Hz, 1H), 7.90 (dd, J=8.92, 6.58 Hz, 1H), 7.19 (d, J=10.67 Hz, 1H), 7.12 (td, J=8.88, 2.56 Hz, 1H), 5.16 (quin, J=8.40 Hz, 1H), 4.56-4.82 (m, 1H), 3.22 (dt, J=13.26, 8.20 Hz, 2H), 2.87-3.02 (m, 1H), 2.40-2.50 (d, J=3.51 Hz, 2H), 0.92-1.14 (m, 4H) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1: acetic acid / water / 6 h / 25 °C / Green chemistry; Large scale 2: sodium hydroxide / water / 4 h / Green chemistry; Large scale 3: hydrogenchloride / water / pH < 1 / Green chemistry; Large scale 4: trichlorophosphate; N,N-diethylaniline 5: zinc; ammonium hydroxide / dichloromethane |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1: sodium hydroxide / water / 4 h / Green chemistry; Large scale 2: hydrogenchloride / water / pH < 1 / Green chemistry; Large scale 3: trichlorophosphate; N,N-diethylaniline 4: zinc; ammonium hydroxide / dichloromethane |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: hydrogenchloride / water / pH < 1 / Green chemistry; Large scale 2: trichlorophosphate; N,N-diethylaniline 3: zinc; ammonium hydroxide / dichloromethane |
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