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Type | HazMat fee for 500 gram (Estimated) |
Excepted Quantity | USD 0.00 |
Limited Quantity | USD 15-60 |
Inaccessible (Haz class 6.1), Domestic | USD 80+ |
Inaccessible (Haz class 6.1), International | USD 150+ |
Accessible (Haz class 3, 4, 5 or 8), Domestic | USD 100+ |
Accessible (Haz class 3, 4, 5 or 8), International | USD 200+ |
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CAS No. : | 728865-23-4 | MDL No. : | MFCD22665727 |
Formula : | C24H27N3O5 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | FQYBTYFKOHPWQT-VGSWGCGISA-N |
M.W : | 437.49 | Pubchem ID : | 11546620 |
Synonyms : |
|
Num. heavy atoms : | 32 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.33 |
Num. rotatable bonds : | 8 |
Num. H-bond acceptors : | 6.0 |
Num. H-bond donors : | 4.0 |
Molar Refractivity : | 121.15 |
TPSA : | 111.13 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -8.03 cm/s |
Log Po/w (iLOGP) : | 2.57 |
Log Po/w (XLOGP3) : | 1.32 |
Log Po/w (WLOGP) : | 0.45 |
Log Po/w (MLOGP) : | 1.03 |
Log Po/w (SILICOS-IT) : | 2.29 |
Consensus Log Po/w : | 1.53 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.13 |
Solubility : | 0.322 mg/ml ; 0.000735 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.25 |
Solubility : | 0.243 mg/ml ; 0.000556 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.81 |
Solubility : | 0.00676 mg/ml ; 0.0000155 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 3.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 4.01 |
Signal Word: | Danger | Class: | 4.1 |
Precautionary Statements: | P240-P210-P241-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313 | UN#: | 1325 |
Hazard Statements: | H315-H319-H228 | 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 |
---|---|---|
81% | With hydroxylamine hydrochloride; sodium methylate In tetrahydrofuran; methanol at 0 - 20℃; for 5 h; Inert atmosphere | Sodium methoxide (25 wtpercent in MeOH, 1.860 g, 8.60 mmol) was added to a stirred solution of hydroxylaminehydrochloride (400 mg, 5.76 mmol) in anhydrous MeOH (5 mL) at 0 °C under N2 atmosphere. After stirring 20 min, asolution of methyl ester 4 (829 mg, 1.90 mmol) in 1:1 MeOH/THF (6 mL) was added and the reaction mixture stirred at0 °C for 1 h and at room temperature for 4 h. The reaction was quenched with 1.0 M HCl (6 mL), concentrated by rotaryevaporation to remove organic solvents, and diluted with DMSO (4 mL). Analytical RP-HPLC (C18 column, CH3CNgradient 5-35percent, 0.1percent TFA, UV analysis 300 nm, 16 min) indicated a purity of 85percent for the crude product mixture.Purification by preparative RP-HPLC and lyophilization of the collected fractions gave 701 mg (81percent) of 5 as a fluffywhite solid. LRMS (ES+) m/z 438.1 (C24H27N3O5 + H requires 438.20); RP-HPLC (300 nm,16 min run) 8.7 min. |
81% | Stage #1: With hydroxylamine hydrochloride; sodium methylate In methanol at 0℃; for 0.333333 h; Stage #2: at 0 - 20℃; for 5 h; |
Preparation of (2S,3R)-N-(2-Hydroxy-1-hydroxycarbamoyl-propyl)-4-(4-morpholin-4-ylmethyl-phenylethynyl)-benzamide (5). Sodium methoxide (25 wt percent in MeOH, 1.860 g, 8.60 mmol) was added to a stirred solution of hydroxylamine hydrochloride (400 mg, 5.76 mmol) in anhydrous MeOH (5 mL) at 0° C. under N2 atmosphere. After stirring 20 min, a solution of methyl ester (4) (829 mg, 1.90 mmol) in 1 : 1 MeOH/THF (6 mL) was added and the reaction mixture stirred at 0° C. for 1 h and at room temperature for 4 h. The reaction was quenched with 1.0 M HCl (6 mL), concentrated by rotary evaporation to remove organic solvents, and diluted with DMSO (4 mL). Analytical RP-HPLC (C18 column, CH3CN gradient 5-35percent, 0.1percent TFA, UV analysis 300 ran, 16 min) indicated a purity of 85percent for the crude product mixture. Purification by preparative RP-HPLC and lyophilization of the collected fractions gave 701 mg (8 lpercent) of(5) as a fluffy white solid. LRMS (ES+) m/z 438.1 (C24H27N3O5+H requires 438.20); RP-HPLC (300 ran, 16 min run) 8.7 min. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
4.5 g | With potassium cyanide; hydroxylamine In tetrahydrofuran; methanol; water at 20℃; for 18 h; | To a solution of compound 6 (7.8 g, 17.9 mmol) in methanol/THF (1:1) was added aqueous 50percent hydroxylamine (15 mL) followed by catalytic amount of KCN (10 mg) and the resulting solution was stirred at room temperature for 18 h. The reaction mass was acidified to pH ~6 with aqueous 10percent citric acid solution (20 mL) and diluted with water (100 mL). The solution was extracted with 10percent methanol in chloroform (150 mL x 2).The combined organic layer was washed with brine solution (100 mL), dried over anhydrous MgSO4 and evaporated under reduced pressure to get crude compound. The crude product was purified by column chromatography (silica gel, 100-200 mesh) using 1.5percent methanol in chloroform as mobile phase to yield pure product (4.5 g, 57percent). LC-MS 438.6 m/z (M+l). MW = 437.2 amu 'H NMR (400 MHz, DMSO-d6) 10.69(1H, NH, 1H), 8.87(s, OH, 1H), 8.14-8.17(d, NH, 1H), 7.94-7.96(d, 2H), 7.64-7.67(d, 2H), 7.54-7.56(d, 2H), 7.38-7.40(d, 2H), 4.90-4.91(s, NH, 1H), 4.26-4.28(dd, 1H), 4.01-5.05(dd, 1H), 3.57-3.59(br s, 4H), 3.50(s, 2H), 2.36-2.49(s, 4H), 1.09-1.10(s, 3H) ppm |