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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. : | 30169-71-2 | MDL No. : | |
Formula : | C7H15BO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | UDMVQMMUSQGSDO-UHFFFAOYSA-N |
M.W : | 142.00 | Pubchem ID : | 286985 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 1.0 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 42.63 |
TPSA : | 18.46 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) : | -5.63 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 2.16 |
Log Po/w (WLOGP) : | 1.71 |
Log Po/w (MLOGP) : | 0.57 |
Log Po/w (SILICOS-IT) : | 0.9 |
Consensus Log Po/w : | 1.07 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.88 |
Solubility : | 1.86 mg/ml ; 0.0131 mol/l |
Class : | Very soluble |
Log S (Ali) : | -2.18 |
Solubility : | 0.938 mg/ml ; 0.0066 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -1.81 |
Solubility : | 2.21 mg/ml ; 0.0156 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.62 |
Signal Word: | Danger | Class: | 3 |
Precautionary Statements: | P210-P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501 | UN#: | 1993 |
Hazard Statements: | H302-H312-H332-H225 | 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 |
---|---|---|
(i) THF, (ii) MeI; Multistep reaction; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With bromine In pentane Irradiation; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In diethyl ether |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With n-butyllithium; alkaline hydrogen peroxide 1.) THF, -78 deg C; room temperature, 1.5 h; Yield given. Multistep reaction; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Oxidative Hydrolyse: ΔH; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
HO-(CH2)3-OH, CH3-(CH2)3-B(OH)2; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In tetrahydrofuran | 11 Preparation of 2-butyl-1,3,2-dioxaborinane and 2-butanol in 100% ee EXAMPLE 11 Preparation of 2-butyl-1,3,2-dioxaborinane and 2-butanol in 100% ee To a stirred suspension of 9.26 g of diisopinocampheylborane (32.3 mmol) containing a slight excess of α-pinene (4.8 mmol) in tetrahydrofuran (30 mL) at -25° C. was added 35 mmol of cis-butene. | |
In tetrahydrofuran | 11 Preparation of 2-butyl-1,3,2-dioxaborinane and 2-butanol in 100% ee Example 11 Preparation of 2-butyl-1,3,2-dioxaborinane and 2-butanol in 100% ee To a stirred suspension of 9.26 g of diisopinocampheylborane (32.3 mmol) containing a slight excess of α-pinene (4.8 mmol) in tetrahydrofuran (30mL) at -25°C was added 35 mmol of cis -butene. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1: 82% 2: 4% | In diethyl ether byproducts: LiCl; 1 equiv of tert-BuLi slowly adding to a soln. of the boronic ester at -78°C, stirring for 3 h at the same temp., 1 equiv of anhydrous HCl in ether adding, warming to room temp., stirring for 15 min; product content detd. by (11)B NMR spectrum; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1: 85% 2: 5% | In diethyl ether byproducts: LiCl; 1 equiv of i-PrLi slowly adding to a soln. of the boronic ester at -78°C, stirring for 3 h at the same temp., 1 equiv of anhydrous HCl in ether adding, warming to room temp., stirring for 15 min; product content detd. by (11)B NMR spectrum; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
92% | In diethyl ether byproducts: LiCl; 1 equiv of PhLi slowly adding to a soln. of the boronic ester at -78°C, stirring for 3 h at the same temp., 1 equiv of anhydrous HCl in ether adding, warming to room temp., stirring for 15 min; product content detd. by (11)B NMR spectrum; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1: 85% 2: 4% | With hydrogenchloride In diethyl ether byproducts: LiCl; 2 equiv of MeLi slowly adding to a soln. of the boronic ester at -78°C, stirring for 3 h at the same temp., 1 equiv of anhydrous HCl in Et2O adding, warming to room temp., stirring for 15 min; the content was detd. by (11)B NMR spectrum; |