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. : | 6089-17-4 | MDL No. : | MFCD20621201 |
Formula : | C4H9BrO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | KHZTWUIVCAAVDC-UHFFFAOYSA-N |
M.W : | 153.02 | Pubchem ID : | 13111845 |
Synonyms : |
|
Num. heavy atoms : | 6 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 1.0 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 30.37 |
TPSA : | 20.23 Ų |
GI absorption : | High |
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) : | -6.46 cm/s |
Log Po/w (iLOGP) : | 1.79 |
Log Po/w (XLOGP3) : | 1.09 |
Log Po/w (WLOGP) : | 1.15 |
Log Po/w (MLOGP) : | 1.35 |
Log Po/w (SILICOS-IT) : | 0.97 |
Consensus Log Po/w : | 1.27 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 3.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.34 |
Solubility : | 6.94 mg/ml ; 0.0454 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.11 |
Solubility : | 12.0 mg/ml ; 0.0781 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.39 |
Solubility : | 6.29 mg/ml ; 0.0411 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.73 |
Signal Word: | Danger | Class: | 3 |
Precautionary Statements: | P210-P240-P241-P242-P243-P261-P264-P271-P280-P302+P352-P303+P361+P353-P304+P340-P305+P351+P338-P312-P332+P313-P337+P313-P362-P370+P378-P403+P233-P403+P235-P405-P501 | UN#: | 1987 |
Hazard Statements: | H225-H315-H319-H335 | 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 |
---|---|---|
With sodium borate; ethanol | ||
With sodium tetrahydroborate In methanol |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With chloroform |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With magnesium bromide | ||
With hydrogen bromide |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With 1H-imidazole In N,N-dimethyl-formamide |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
(i) HBr, (ii) NaBH4; Multistep reaction; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With triethylamine In diethyl ether at -20 - -15℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With triethylamine 1.) 60 deg C, 15 min, 2.) 60 deg C, 15 min, 3.) 85-90 deg C, 3 h; Yield given. Multistep reaction; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In benzene for 3h; Heating; Yield given; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
53.3 g | In benzene for 1h; Heating; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
74 % Chromat. | With Ph4SbOMe In 1,2-dichloro-ethane at 60℃; for 24h; sealed ampule; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
97% | With potassium carbonate In acetone at 25℃; for 2.5h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
72% | With lithium bromide In acetone for 2h; Heating; | |
52% | With lithium bromide In acetone |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In benzene |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
82% | With lithium hexamethyldisilazane In tetrahydrofuran at 20℃; for 3h; | |
With lithium hexamethyldisilazane In tetrahydrofuran at 0 - 20℃; Yield given; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
52% | With trifluorormethanesulfonic acid In tetrahydrofuran; hexane |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Rk.m. Aethoxy-tributyl-zinn -> <3-Brom-1-methyl-propoxy-(1)>-tributyl-zinn; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With N-bromosuccinamide; triphenylphosphine In acetonitrile at 0 - 20℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
83% | In N,N-dimethyl-formamide at 70℃; for 72h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
27% | With mercury(II) diacetate for 24h; Heating; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In diethyl ether at 35℃; for 2h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With triethylamine In DMF (N,N-dimethyl-formamide) at 80℃; for 16h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
13 g (99%) | With hydrogen bromide | 12 (R)-1-(3-(10,11-Dihydro-5H-dibenzo[b,f]azepin-5-yl)1-methylpropyl)-3-piperidinecarboxylic Acid Hydrochloride Example 12 (R)-1-(3-(10,11-Dihydro-5H-dibenzo[b,f]azepin-5-yl)1-methylpropyl)-3-piperidinecarboxylic Acid Hydrochloride To 4-bromo-2-butanol (8.45 g, 0.055 mol, prepared in two steps starting from 4-hydroxy-2-butanone and hydrogen bromide, followed by reduction of the resulting product with sodium borohydride similarly as described in Zh.Obsch.Chim. 1964, 34, 3092 and Tetrahedron 1975, 31, 1251), 3,4-dihydro-2H-pyran (5.11 g, 0.060 mol) was added under stirring. The solution turned dark initially, but decolourised quickly while a highly exothermic reaction proceeded. The reaction mixture was stirred for an additional 3 h and then left to evaporate in vacuo for 0.5 h at 30° C. This afforded 13 g (99%) of crude 2-(3-bromo-1-methyl-propoxy)-tetrahydro-pyran. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
78% | 1:1; 50°C; <760 Torr; | |
78% | byproducts: CH3OH; heating of equimolar amts. of educts, removing of alc.; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
78% | byproducts: C2H5OH; heating of equimolar amts. of educts, removing of alc.; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With di-isopropyl azodicarboxylate; triphenylphosphine In tetrahydrofuran at 23℃; for 18h; | 95.1 Step 1: 1-(2-fluorophenyl)-1 ,3-dihydro-2,1 ,3-benzothiadiazole 2,2-dioxide (0.2 g, 0.8 mmol) was dissolved in tetrahydrofuran (10 mL) and triphenylphosphine (0.54 g, 0.9 mmol) was added followed by 4-bromobutan-2-ol (0.14 g, 0.9 mmol) and diisopropyl azodicarboxylate (0.18 g, 0.9 mmol). The mixture was stirred for 18 hours at 23 °C. The mixture was concentrated and purified via lsco chromatography (Redisep, silica, gradient 0- 50% ethyl acetate in hexane) to afford 0.22 g of 1-(3-bromo-1-methylpropyl)-3-(2- fluorophenyl)-1 ,3-dihydro-2,1 ,3- benzothiadiazole 2,2-dioxide.HRMS: calculated for C17H15FN2O, Exact Mass: 398.0100; found (ESI, [M+], 398.0102 HPLC purity 96.4% at 210-370 nm, 10.6 minutes; Xterra RP18, 3.5u, 150 x 4.6 mm column, 1.2 mLλninutes 85/15-5/95 (Ammonium formate buffer pH=3.5/ACN+MeOH) for 10 minutes hold 4 minutes. | |
With di-isopropyl azodicarboxylate; triphenylphosphine In tetrahydrofuran for 16h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1: 25% 2: 15% | With [VIVO(sal-l-val)(1,10-phenanthroline)]; dihydrogen peroxide; potassium bromide at 20℃; for 8h; Acidic conditions; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With 3-ethyl-2-chlorobenzoxazolium tetrafluoroborate; tetrabutylammomium bromide In acetonitrile at 25℃; |