There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.
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+ |
Purity | Size | Price | VIP Price | USA Stock *0-1 Day | Global Stock *5-7 Days | Quantity | |||||
{[ item.p_purity ]} | {[ item.pr_size ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} | Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} {[ getRatePrice(item.pr_usd,1,item.mem_rate) ]} | {[ item.pr_usastock ]} | Inquiry - | {[ item.pr_chinastock ]} | Inquiry - |
* Storage: {[proInfo.prStorage]}
CAS No. : | 3430-16-8 | MDL No. : | MFCD01646141 |
Formula : | C6H6BrN | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ADCLTLQMVAEBLB-UHFFFAOYSA-N |
M.W : | 172.02 | Pubchem ID : | 817713 |
Synonyms : |
|
Num. heavy atoms : | 8 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.17 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 36.9 |
TPSA : | 12.89 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) : | -5.99 cm/s |
Log Po/w (iLOGP) : | 1.87 |
Log Po/w (XLOGP3) : | 1.91 |
Log Po/w (WLOGP) : | 2.15 |
Log Po/w (MLOGP) : | 1.58 |
Log Po/w (SILICOS-IT) : | 2.54 |
Consensus Log Po/w : | 2.01 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.66 |
Solubility : | 0.372 mg/ml ; 0.00216 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.8 |
Solubility : | 2.7 mg/ml ; 0.0157 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -3.26 |
Solubility : | 0.0948 mg/ml ; 0.000551 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.31 |
Signal Word: | Danger | Class: | N/A |
Precautionary Statements: | P280-P301+P312+P330-P305+P351+P338+P310 | UN#: | N/A |
Hazard Statements: | H302-H318 | 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 |
---|---|---|
160 mg | Stage #1: With bis-triphenylphosphine-palladium(II) chloride; potassium carbonate In water; N,N-dimethyl-formamide at 110℃; for 1 h; Microwave irradiation Stage #2: With hydrogenchloride; water In methanol at 20℃; |
The following are successively introduced into a microwave tube: 469.80 μl (4.07 mmol) of 3-bromo-5-methylpyridine in 20 mL of H2O/DMF: (1/3: v/v), 2.03 mL (5.70 mmol) of tributyl(1-ethoxyvinyl)tin, 57.12 mg (81 .38 mmol) of bis(triphenylphosphine)palladium(ll) chloride, 1.12 g (8.14 mmol) of potassium carbonate. After irradiating with microwaves for 1 hour at 1 10°C, the reaction mixture is evaporated to dryness and the residue is taken up in water and extracted with ethyl acetate. The organic phase is dried over magnesium sulfate and evaporated to dryness. The residue is taken up in a solution consisting of 6 mL of methanol and 1 mL of 1 N hydrochloric acid. After stirring overnight at room temperature, the reaction mixture is evaporated to dryness and the residue is taken up in saturated aqueous NaHCO3 solution and extracted with ethyl acetate. The organic phase is dried over magnesium sulfate and evaporated to dryness. The residue is purified by chromatography on silica gel (eluent: 50/50 EtOAc/heptane) to give 160 mg of 1-(2-methylpyrid-3-yl)ethanone, the characteristics of which are as follows: LC/MS (method G): ESI+ [M+H]+: m/z 136. tr (min) = 0.38. 1H NMR (300 MHz, δ in ppm, DMSO-d6): 2.58 (s, 3H), 2.61 (s, 3H), 7.38 (m, 1 H), 8.2 (m, 1 H), 8.57 (m, 1 H). |
160 mg | With bis-triphenylphosphine-palladium(II) chloride; potassium carbonate In water; N,N-dimethyl-formamide at 110℃; for 1 h; Microwave irradiation | The following are successively introduced into a microwave tube: 469.80 μl (4.07 mmol) of 3-bromo-5-methylpyridine in 20 mL of H2O/DMF: (1/3: v/v), 2.03 mL (5.70 mmol) of tributyl(1-ethoxyvinyl)tin, 57.12 mg (81.38 mmol) of bis(triphenylphosphine)palladium(II) chloride, 1.12 g (8.14 mmol) of potassium carbonate. After irradiating with microwaves for 1 hour at 110° C., the reaction mixture is evaporated to dryness and the residue is taken up in water and extracted with ethyl acetate. The organic phase is dried over magnesium sulfate and evaporated to dryness. The residue is taken up in a solution consisting of 6 mL of methanol and 1 mL of 1 N hydrochloric acid. After stirring overnight at room temperature, the reaction mixture is evaporated to dryness and the residue is taken up in saturated aqueous NaHCO3 solution and extracted with ethyl acetate. The organic phase is dried over magnesium sulfate and evaporated to dryness. The residue is purified by chromatography on silica gel (eluent: 50/50 EtOAc/heptane) to give 160 mg of 1-(2-methylpyrid-3-yl)ethanone, the characteristics of which are as follows: LC/MS (method G): ESI+ [M+H]+: m/z 136 tr (min)=0.38 1H NMR (300 MHz, δ in ppm, DMSO-d6): 2.58 (s, 3H), 2.61 (s, 3H), 7.38 (m, 1H), 8.2 (m, 1H), 8.57 (m, 1H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
90% | With caesium carbonate In 1,4-dioxane; water at 100 - 110℃; for 32 h; | Add cesium carbonate (1. 38 g, 4. 22 mmol), trimethylboroxine (0. 2 mL, 1. 47 mmol) and tetrakis (triphenylphosphine) palladium (0) (0. 488 g, 0. 42 mmol) to a solution of 3, 5-dibromopyridine (1. 0 g, 4. 22 mmol) in 9 : 1 dioxane : water (10 mL) and stir under nitrogen at 110 °C for 16 h. Add more trimethylboroxine (0. 2 mL, 1. 47 mmol) and stir at 100 °C for an additional 16 h. Cool the reaction mixture to room temperature, filter through diatomaceous earth, and wash with ethyl acetate. Concentrate the filtrate and purify the residue by silica gel chromatography, eluting with 80 : 20 hexane : ethyl acetate, to give the title compound as a colorless oil (0. 654 g, 90percent). 1H NMR (300 MHz, Cd13) 8 2. 34 (s, 3 H), 7. 66 (s, 1 H), 8. 36 (s, 1 H), 8. 49 (s, 1 H). GC-MS (EI) : m/z= 171. 0, 173. 0 [M]. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
68% | With sodium tetrahydroborate; N,N,N,N,-tetramethylethylenediamine; palladium diacetate; triphenylphosphine In tetrahydrofuran at 25℃; for 0.5 h; Inert atmosphere | General procedure: Pd(OAc)2-PPh3, Pd2(dba)3-tbpf, Pd2(dba)3-DavePhos Pd2(dba)3-P(t-Bu)3 Pd2(dba)3-XantPhos and Pd(OAc)2-XPhos. Anhydrous THF (13.2 mL) was degassed by bubbling argon for few minutes, then Pd(OAc)2 (7.2 mg, 0.033 mmol, 5 molpercent) and PPh3 (17.7 mg, 1.132 mmol, 20 molpercent) were added and the resulting mixture stirred at room temperature for 30 min. The halogenated heterocycle (0.66 mmol), TMEDA (0.130 g, 1.12 mmol, 1.7 equiv) and finally NaBH4 (42.4 mg, 1.12 mmol, 1.7 equiv) were introduced in sequence. The mixture was stirred at room temperature or heated at 65 °C under argon for the proper time. The residue was taken up in brine and extracted with ethyl acetate. The organic phase was separated, dried, the solvent was evaporated and the residue was purified by flash chromatography (mixtures of petroleum ether and ethyl acetate) to give pure hydrodehalogenated heterocycles |
[ 118775-69-2 ]
3-Bromo-5-(prop-1-en-2-yl)pyridine
Similarity: 0.91
[ 118775-69-2 ]
3-Bromo-5-(prop-1-en-2-yl)pyridine
Similarity: 0.91