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. : | 395083-14-4 | MDL No. : | MFCD11052654 |
Formula : | C3H5BF3K | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | QKBZHQPFHGKCOX-UHFFFAOYSA-N |
M.W : | 147.98 | Pubchem ID : | 23670158 |
Synonyms : |
|
Num. heavy atoms : | 8 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.33 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 24.08 |
TPSA : | 0.0 Ų |
GI absorption : | Low |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -4.92 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 3.21 |
Log Po/w (WLOGP) : | 3.21 |
Log Po/w (MLOGP) : | 1.88 |
Log Po/w (SILICOS-IT) : | 0.38 |
Consensus Log Po/w : | 1.74 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 3.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.71 |
Solubility : | 0.286 mg/ml ; 0.00193 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.88 |
Solubility : | 0.194 mg/ml ; 0.00131 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -1.53 |
Solubility : | 4.36 mg/ml ; 0.0294 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.01 |
Signal Word: | Danger | Class: | 8 |
Precautionary Statements: | P260-P264-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P321-P363-P405-P501 | UN#: | 3261 |
Hazard Statements: | 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% | With potassium phosphate; palladium diacetate; ruphos In toluene at 110℃; Inert atmosphere; | 34.A Step A: Preparation of 5-formyl-2-(prop-1-en-2-yl)benzonitrile j008601 Step A: Preparation of 5-formyl-2-(prop-1-en-2-yl)benzonitrile: Charged a thick walled glass pressure vessel with 2-bromo-5-formylbenzonitrile (Preparation A, Step A, 1.0 g, 4.8 mmol) and anhydrous toluene (20 mE). To this was added potassium isopropenyltrifluoroborate (2.82 g, 19.0 mmol), Pd(OAc)2 (0.053 g, 0.29 mmol), and dicyclohexyl(2’,6’- diisopropoxy-[1,1’-biphenylj-2-yl)phosphine (0.22 g, 0.48 mmol), followed by K3P04 (3.0 g, 14 mmol), and water (5 mL). Sparged with Ar gas for 5-10 minutes. Heated to 110 °C overnight. After cooling to ambient temperature, the mixture was transferred to a separatory funnel with EtOAc (30 mL) and water (30 mE). Separated phases. Washed organic phase with brine (30 mL), dried (MgSO4), filtered, and concentrated. The crude material was purified by Biotage Flash 40 silica gel chromatography, eluting with a gradient of 1 0%-20% EtOAc/hexanes. Yield: 756 mg (9 1%). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
77% | With palladium diacetate; caesium carbonate; triphenylphosphine In tetrahydrofuran; water for 16h; Reflux; Inert atmosphere; | 4 Methyl 3-amino-2-isopropenylisonicotinate Methyl 3-amino-2-isopropenylisonicotinate A mixture of methyl 3-amino-2-chloroisonicotinate (3.0 g, 16.1 mmol), potassium isopropenyltrifluoroborate (2.35 g, 16.1 mmol), cesium carbonate (11.6 g, 35.5 mmol), triphenylphosphine (210 mg) and palladium acetate (150 mg) in THF/H2O (50 mL, v/v=5/1) was heated to reflux 16 h under N2 atmosphere. The mixture was extracted with EtOAc (30 mL*3). The combined organic layers were dried over sodium sulfate and concentrated to dryness. The residue was purified by chromatography on silica gel (EtOAc:PE=1:4) to give the titled compound (2.40 g, 77%) as yellow solids. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
89% | Stage #1: methyl 4-amino-5-iodo-2-methoxybenzoate; potassium isopropenyltrifluoroborane With caesium carbonate In 1,4-dioxane; water for 0.166667h; Inert atmosphere; Sealed tube; Stage #2: With tetrakis(triphenylphosphine) palladium(0) In 1,4-dioxane; water at 120℃; for 12h; Inert atmosphere; Sealed tube; |
[ 233664-53-4 ]
Potassium allyltrifluoroborate
Similarity: 0.71
[ 13682-77-4 ]
Potassium trifluoro(vinyl)borate
Similarity: 0.68
[ 444343-55-9 ]
Potassium butyltrifluoroborate
Similarity: 0.62
[ 1041642-13-0 ]
Potassium trifluoro(isopropyl)borate
Similarity: 0.60
[ 233664-53-4 ]
Potassium allyltrifluoroborate
Similarity: 0.71
[ 13682-77-4 ]
Potassium trifluoro(vinyl)borate
Similarity: 0.68
[ 233664-53-4 ]
Potassium allyltrifluoroborate
Similarity: 0.71
[ 13682-77-4 ]
Potassium trifluoro(vinyl)borate
Similarity: 0.68
[ 444343-55-9 ]
Potassium butyltrifluoroborate
Similarity: 0.62
[ 1041642-13-0 ]
Potassium trifluoro(isopropyl)borate
Similarity: 0.60