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CAS No. : | 140-75-0 | MDL No. : | MFCD00008120 |
Formula : | C7H8FN | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | IIFVWLUQBAIPMJ-UHFFFAOYSA-N |
M.W : | 125.14 | Pubchem ID : | 67326 |
Synonyms : |
|
Num. heavy atoms : | 9 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.14 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 34.07 |
TPSA : | 26.02 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) : | -6.21 cm/s |
Log Po/w (iLOGP) : | 1.56 |
Log Po/w (XLOGP3) : | 1.2 |
Log Po/w (WLOGP) : | 1.55 |
Log Po/w (MLOGP) : | 1.97 |
Log Po/w (SILICOS-IT) : | 1.88 |
Consensus Log Po/w : | 1.63 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.8 |
Solubility : | 1.99 mg/ml ; 0.0159 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.34 |
Solubility : | 5.68 mg/ml ; 0.0454 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.68 |
Solubility : | 0.262 mg/ml ; 0.00209 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.0 |
Signal Word: | Danger | Class: | 8 |
Precautionary Statements: | P280-P305+P351+P338-P310 | UN#: | 2735 |
Hazard Statements: | H227-H314 | Packing Group: | Ⅱ |
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 |
---|---|---|
91% | Stage #1: at 130 - 140℃; for 1 h; Stage #2: at 130 - 140℃; for 5 h; |
[Example 1]; Preparation of 4- [2- (dimethyl amino)ethoxy Ibenzylamine; 2.54g(63.43mmol) of 60percent sodium hydride was slowly dropwised to6.63g(74.37mmol) of 2-(dimethylamino)ethanol at 0°C.After finishing the drop wise, the temperature of reactor was raised to 130~140°Cand mixed for 1 hour. 5.48g(43.79mmol) of 4-fluorobenzylamine was slowlydropwised therein, followed by mixing at 130~140°C for 5 hours. After finishing thereaction, the reactant was cooled down to room temperature. 100mNo. of H O was addedthereto, followed by mixing for 30 minutes, and then extracted withchloroform(150mNo.x2), and dried with magnesium sulfate anhydrous, which was thenfiltered, and 7.74g(91percent yield) of a desired product was obtained by decompressing -distilling.,ppm): 1.63(br,NH ), 2.31(s,6H), 2.67~2.72(t,2H), 3.77(s,2H),4.00~4.05(t,2H), 6.84~6.89(d,2H), 7.17~7.21(d,2H) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
97.2% | With triethylamine In methanol at 80℃; for 10 h; | To a reaction flask, 200 mL of methanol, 52.08 g of compound 1, 37.54 g of p-fluorobenzylamine and 50.0 mL of triethylamine werea added. The reaction mixture was heated to 80 °C for 10 hours, and the reaction solution was added with 10 times of water to give 76.47 g of compound 3 in a yield of 97.2percent and a purity of 99.62percent (HPLC). |
96.8% | With triethylamine In isopropyl alcohol for 14 h; Inert atmosphere; Reflux; Industry scale | 2-Amino-6-chloro-3-nitropyridine (ACNP, 10.0 kg) was suspended in isopropanol (49 L) under stirring and a nitrogen blanket. 4-Fluorobenzylamine (7.7 kg) and triethylamine (8.4 kg) were added and the mixture was heated to reflux. Stirring at reflux was maintained for 14 h. The reaction mixture was cooled to 50°C and samples were taken for checking completion of the reaction by HPLC (amount of residual ACNP: 0.02percent). Water (163 kg) was added and the mixture was stirred for 5 min, then cooled to 5°C and stirred for 30 minutes. The precipitate was filtered off, washed with water (41 L) and dried under reduced pressure at 50°C. Yield: 14.6 kg (96.8percent of theory). |
96.6% | With triethylamine In isopropyl alcohol at 70 - 80℃; for 12 h; Large scale | Was added to the reaction kettle 3.04kg and 10kg of isopropanol fluorobenzylamine, with stirring, was added 4kg2- amino-3-nitro-6-chloropyridine and 8.67kg of triethylamine, and heated at reflux temperature for 12h 70-80 , cooled to 60 , reaction was monitored sampling is complete, add 4percent sodium hydroxide aqueous solution prepared 1.07kg, 55 concentrated under reduced pressure until no solvent flows, centrifuged solids, temperature 50-60 , dried 10-12 hours to give flupirtine maleate intermediate (2-amino-3-nitro-6- (p-fluoro-benzylamino) pyridine) 5.86kg, a yield of 96.6percent |
88% | With triethylamine In isopropyl alcohol at 90℃; for 0.666667 h; Microwave irradiation | To a solution of Intermediate 5 (500 mg, 2.9 mmol) in isopropanol was added 4- fluorobenzylamine (463 iil, 4.06 mmol) and triethylamine (805 iil, 5.8 mmol). This mixture was stirred at 90°C for 40 minutes in the microwave. Water was added to the mixture and the resulting precipitate was filtered off, washed with water and then driedover vacuum for an hour. Intermediate 6 was isolated as a bright yellow solid (661 mg,88percent).LCMS (m/z): [IVIH] calcd. for C12H11FN4O2, 262.24; found 263.00. |
150 g | With triethylamine In water at 20 - 85℃; | 100 gm of 2-amino-3-nitro-6-chloro-pyridine is taken in 800 ml of water. 90 gm of p-fluorobenzylamine is added dropwise into the reaction mixture at 20-25°C. Then 87 gm triethylamine is also added dropwise into the reaction mixture at 20-25°C. After complete addition, the reaction mass is stirred at 40-45°C for half an hour again the reaction mass is heated to 80-85°C and stirred at this temperature for 3-4 hours. After completion of the reaction, the reaction mass is cooled to 20-25°C and stirred at this temperature for 2-3 hours and then stirred at 15-20°C for 3-4 hours. The solid mass is filtered and then washed with 200 ml of water and 100 ml isopropyl alcohol and then dried in air oven till constant weight to get 140-150 gm. of 2-amino-3-nitro-6-p- fluorobenzylamino-py ridine. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
98% | With triethylamine In methanol at 65 - 68℃; for 7 h; | A round bottom flask was charged with methyl 2-(l-[(benzyloxy)carbonyl]amino}-l-methylethyl)-5,6-dihydroxypyrimidine-4-carboxylate (Compound I; 1 eq.) and methanol (-1.6 mL per gram of Compound 1). The slurry was warmed to 55°C, after which triethylamine (1.2 eqs.) was added in one portion. The solution was then warmed to 65°C and 4-fluorobenzylamine (1.2 eqs) was added at 65-68°C. The mixture was then aged at reflux for 7 hours. The solution was cooled to 550C5 and acetic acid (2 eqs.) was added in one portion. Water was added followed by seed crystals of 2. (Note: Crystallization would occur without seed, but seeding provides a more reliable method of crystal growth.) The resultant slurry was aged at 6O0C with the addition of more water during the ageing. The slurry was then cooled to 2O0C5 filtered, washed with 1 : 1 methanol:water, and dried in a nitrogen stream to give compound 2 (96 wt.percent purity by HPLC assay, 1.75 wt.percent water by Karl Fisher titration), 98percent overall yield (corrected for purity). Compound 2: lH NMR (600.13 MHz, CDCI3) δ 12.37 (br s, 2H), 7.95 (br t, J~6 Hz, IH), 735-7.31 (m, 2H)57.25-7.19 ( br m, 5H), 7.08-7.04 (m, 2H), 6.49 (s, IH)5 4.96 (s, 2H)5 4.58 (d, 3=6.0 Hz, 2H)5 1.64 (s, 6H).13C NMR (150.92 MHz, CDCI3) δ 168.5, 162.6 (d, JcF=246.6 Hz), 160.O5 155.35 154.1, 147.9, 136.5, 133.1 (d, JCF=3-1 Hz), 129.7 (d, JCF^7.9 Hz), 128.6, 128.1, 127.9, 127.1, 116.0 (d5 JCF=22.0 Hz), 66.8, 55.5, 42.7, 26.7. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
62% | With triethylamine In N,N-dimethyl-formamide for 4 h; Reflux | General procedure: Compound 4 (1.84 g, 0.01 mol) was mixed with (1.06 g, 0.01 mol) of trimethylamine and (0.01 mol)of the appropriate aromatic amine in 5 mL of dimethylformamide (DMF). The mixture was refluxedfor 4 h, cooled, and poured on crushed ice. The crystals were collected and crystallized from ethylalcohol. The melting points for all synthesized compounds were above 300 °C. |
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