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CAS No. : | 59255-94-6 | MDL No. : | MFCD07782080 |
Formula : | C6H3BrFNO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ICIVWQQTOYDXDM-UHFFFAOYSA-N |
M.W : | 220.00 | Pubchem ID : | 18373474 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 42.92 |
TPSA : | 45.82 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) : | -5.84 cm/s |
Log Po/w (iLOGP) : | 1.51 |
Log Po/w (XLOGP3) : | 2.54 |
Log Po/w (WLOGP) : | 2.92 |
Log Po/w (MLOGP) : | 2.06 |
Log Po/w (SILICOS-IT) : | 0.81 |
Consensus Log Po/w : | 1.97 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.14 |
Solubility : | 0.159 mg/ml ; 0.000721 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.15 |
Solubility : | 0.156 mg/ml ; 0.000709 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.92 |
Solubility : | 0.266 mg/ml ; 0.00121 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.94 |
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: |
* 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 |
---|---|---|
85% | With sulfuric acid; hydrogen bromide; acetic acid; copper(I) bromide; sodium nitrite In water at 20℃; for 7 h; | Under mechanical stirring, 94.0 g of water and 102.2 g of concentrated sulfuric acid were slowly added to a 500 mL glass reaction bottle.19.5 g of acetic acid, 19.5 g of 1-fluoro-2-amino-3-nitrobenzene,Concentrated hydrobromic acid 63.2 g (48percent aqueous solution of hydrogen bromide) and cuprous bromide 9.0 g.A solution of 11.2 g of sodium nitrite and 22.4 g of water was added dropwise at room temperature, and the mixture was dripped in about 5 hours.Stirring was continued for 2 hours at room temperature. It was diluted with 130.8 g of water and extracted with 39.0 g of dichloromethane.The oil layer was washed with water 39.0 g, and the solvent was concentrated.get1-fluoro-2-bromo-3-nitrobenzene 23.4 g, yield 85percent. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
98% | With hydrogen; nickel In methanol at 20℃; for 5 h; Autoclave | 22.0 g of 1-fluoro-2-bromo-3-nitrobenzene was added to a 500 mL stainless steel autoclave.220.0 g of methanol and 2.2 g of Raney nickel catalyst. Stir vigorously for 5 hours at room temperature and 1 MPa hydrogen pressure.The catalyst was filtered off, and the mother liquid was concentrated to give a solvent to give 1-fluoro-2-bromo-3-aminobenzene (18.6 g, yield 98percent). |
70% | With sodium tetrahydroborate; nickel dichloride In methanol at 0℃; for 0.0833333 h; | To a solution of 2-bromo-1-fluoro-3-nitrobenzene (1.0 g, 5.0 mmol) in CH3OH (50 mL) was added NiCl2 (2.2 g 10 mmol) and NaBH4 (0.50 g 14 mmol) at 0° C. After the addition, the mixture was stirred for 5 min. Water (20 mL) was added and the mixture was extracted with EtOAc (20 mL.x.3). The organic layers were dried over anhydrous Na2SO4 and evaporated under vacuum to give 2-bromo-3-fluoroaniline (600 mg, 70percent). 1H NMR (400 MHz, CDCl3) δ 7.07-7.02 (m, 1H), 6.55-6.49 (m, 1H), 4.22 (br s, 2H). |
70% | With sodium tetrahydroborate In methanol; water | 2-Bromo-3-fluoroaniline To a solution of 2-bromo-1-fluoro-3-nitrobenzene (1.0 g, 5.0 mmol) in CH3OH (50 mL) was added NiCl2 (2.2 g 10 mmol) and NaBH4 (0.50 g 14 mmol) at 0° C. After the addition, the mixture was stirred for 5 min Water (20 mL) was added and the mixture was extracted with EtOAc (20 mL*3). The organic layers were dried over anhydrous Na2SO4 and evaporated under vacuum to give 2-bromo-3-fluoroaniline (600 mg, 70percent). 1H NMR (400 MHz, CDCl3) .box. 7.07-7.02 (m, 1H), 6.55-6.49 (m, 1H), 4.22 (br s, 2H). |
70% | With sodium tetrahydroborate; nickel dichloride In methanol at 0℃; for 0.0833333 h; | To a solution of 2-bromo-1-fluoro-3-nitrobenzene (1.0 g, 5.0 mmol) in CH3OH (50 mL) was added NiCl2 (2.2 g 10 mmol) and NaBH4 (0.50 g 14 mmol) at 0° C. After the addition, the mixture was stirred for 5 min. Water (20 mL) was added and the mixture was extracted with EtOAc (20 mL*3). The organic layers were dried over anhydrous Na2SO4 and evaporated under vacuum to give 2-bromo-3-fluoroaniline (600 mg, 70percent). 1H NMR (400 MHz, CDCl3) 7.07-7.02 (m, 1H), 6.55-6.49 (m, 1H), 4.22 (br s, 2H). |
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