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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. : | 254-79-5 | MDL No. : | MFCD00039727 |
Formula : | C8H6N2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | VMLKTERJLVWEJJ-UHFFFAOYSA-N |
M.W : | 130.15 | Pubchem ID : | 136070 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 10 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 39.54 |
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) : | -6.23 cm/s |
Log Po/w (iLOGP) : | 1.48 |
Log Po/w (XLOGP3) : | 1.22 |
Log Po/w (WLOGP) : | 1.63 |
Log Po/w (MLOGP) : | 0.87 |
Log Po/w (SILICOS-IT) : | 2.05 |
Consensus Log Po/w : | 1.45 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.16 |
Solubility : | 0.91 mg/ml ; 0.00699 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.36 |
Solubility : | 5.7 mg/ml ; 0.0438 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -3.29 |
Solubility : | 0.0667 mg/ml ; 0.000513 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.27 |
Signal Word: | Danger | Class: | 9 |
Precautionary Statements: | P264-P270-P273-P280-P301+P312+P330-P305+P351+P338+P310-P501 | UN#: | 3077 |
Hazard Statements: | H302-H318-H412 | Packing Group: | Ⅲ |
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 |
---|---|---|
45% | With sulfuric acid; sodium 3-nitrobenzenesulfonate In water at 150℃; for 2.5 h; | 1,5-Naphthyridine (4) A flask was charged withcompound 3 (1 g, 10.63 mmol), m-NO2PhSO3Na (3.59 g, 15.95 mmol),glycerol (3.33 mL, 46.85 mmol), H2SO4 (5.92 mL, 111.53mmol) and 3 mL water. The mixture was heated to 150°C and stirred for 2.5 h,then cooled to room temperature, basified with NaOH (4 M) to pH 8, and extractedwith EA (5×30 mL). The combined extracts were washed with brine, driedover anhydrous Na2SO4, and concentrated in vacuum.Purification by chromatography (PE/EA = 1:1) provided compound 4 (622 mg, 45percent) as a yellow solid. MP:74~75°C (Ref.1 75°C).1H NMR (400 MHz, CDCl3): δ 9.04–8.96 (m, 2H), 8.43 (d, J = 8.4 Hz, 2H), 7.66 (dd, J= 8.4, 4.1 Hz, 2H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
55% | With bromine; sodium acetate In acetic acid at 85℃; for 5 h; | 3-Bromo-1,5-naphthyridine (5) To a stirring solutionof compound 4 (2.7 g, 20.76 mmol) and NaOAc(3.41 g,41.52 mmol) in 10 mL glacial AcOH at 85°C was added a solution of Br2 (1 M) in AcOH (35 mL) for 5 h,then cooled to room temperature and concentrated in vacuum to remove AcOH.Purification by chromatography (PE/EA = 2:1) provided compound 5 (2.36 g, 55percent) as a whitesolid. MP: 107~108°C (Ref.2 108~109°C).1H NMR (400 MHz,CDCl3): δ 8.96 (d, J = 2.1 Hz, 2H), 8.56 (s, 1H), 8.36 (d, J = 8.5 Hz, 1H), 7.69–7.56 (m, 1H). |
45% | With bromine; sodium acetate In acetic acid at 80 - 90℃; for 2 h; | To a stirred mixture of 1,5-naphthyridine (C-1) (50.0 g, 384 mmol, 1.0 eq) and sodium acetate(62.9 g, 768 mmol, 2.0 eq) in acetic acid (300 mL) at 80 °C, a solution of bromine (67.5 g, 422 mmol, 1.1 eq) in acetic acid (80 mL) was added dropwise while keeping the reaction temperature at 80 °C to 90 °C. After stirring for 2 h at 80 °C, the reaction was complete based on TLC analysis. The resulting mixture was cooled to RT and then filtered. The filtrate was concentrated in vacuo and the residue was purified by flash column chromatography on silica gel (0-30percent ethyl acetate-petroether) to afford the desired product 3-bromo-l,5-naphthyridine (C-2) (36.5 g, 45 percent yield ) as a pale yellow solid. :H NMR (300 MHz, CDCl3-<3/4) δ: 8.97 (m, 2H), 8.57 (s, 1H), 8.37 (d, J = 8.4 Hz, 1H), 7.65 (m, 1H); ESI-MS m/z : 208.96 [M+H]+. |
45% | at 80 - 90℃; for 2 h; | Example la: Synthesis of 3-bromo-l,5-naphthyridine (C-2) [00305] To a stirred mixture of 1,5-naphthyridine (C-1) (50.0 g, 384 mmol, 1.0 eq) and sodium acetate(62.9 g, 768 mmol, 2.0 eq) in acetic acid (300 mL) at 80 °C, a solution of bromine (67.5 g, 422 mmol, 1.1 eq) in acetic acid (80 mL) was added dropwise while keeping the reaction temperature at 80 °C to 90 °C. After stirring for 2 h at 80 °C, the reaction was complete based on TLC analysis. The resulting mixture was cooled to RT and then filtered. The filtrate was concentrated in vacuo and the residue was purified by flash column chromatography on silica gel (0-30percent ethyl acetate-petroether) to afford the desired product 3-bromo-l,5-naphthyridine (C-2) (36.5 g, 45 percent yield ) as a pale yellow solid. lR NMR (300 MHz, CDC13- (5) δ: 8.97 (m, 2H), 8.57 (s, 1H), 8.37 (d, J = 8.4 Hz, 1H), 7.65 (m, 1H); ESI-MS m/z : 208.96 [M+H]+. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
44% | With bromine; sodium acetate In acetic acid at 60℃; for 22.5 h; | Intermediate 3. 3,7-Dibromo-1,5-naphthyridine 1,5-Naphthyridine (30.80 g, 236.7 mmol) and sodium acetate (38.83 g, 473.3 mmol) were dissolved in acetic acid (236.7 mL) and heated to 60° C. A solution of bromine (25.6 mL, 496.9 mmol) in acetic acid (35 mL) was added dropwise over 30 minutes. The solution was allowed to stir for 22 h at 60° C. The reaction was cooled to ambient temperature then diluted with water (250 mL) and basified with 4 N NaOH (aq.) (300 mL), where upon addition of base, a beige precipitate formed. The precipitate was collected by filtration then washed with water, MeOH, and acetone. The remaining solid (54.7 g) was recrystallized from chloroform (1.36 L) to give the title compound as a pure, cream colored solid (30 g, 44percent). 1H NMR (400 MHz, CDCl3) δ 9.08-8.95 (m, 2H), 8.62 (dd, J=2.2, 0.7 Hz, 1H), 8.46-8.35 (m, 1H), 8.23 (d, J=8.8 Hz, 1H), 7.79 (d, J=8.8 Hz, 1H), 7.69 (dd, J=8.5, 4.3 Hz, 1H). [M+H]=286.9. |
[ 764717-61-5 ]
2-Chloro-6-methyl-1,5-naphthyridine
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