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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. : | 2396-83-0 | MDL No. : | MFCD00036524 |
Formula : | C8H14O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | VTSFIPHRNAESED-AATRIKPKSA-N |
M.W : | 142.20 | Pubchem ID : | 5362622 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.62 |
Num. rotatable bonds : | 5 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 41.38 |
TPSA : | 26.3 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) : | -5.83 cm/s |
Log Po/w (iLOGP) : | 2.19 |
Log Po/w (XLOGP3) : | 1.89 |
Log Po/w (WLOGP) : | 1.91 |
Log Po/w (MLOGP) : | 1.85 |
Log Po/w (SILICOS-IT) : | 1.74 |
Consensus Log Po/w : | 1.92 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.58 |
Solubility : | 3.72 mg/ml ; 0.0262 mol/l |
Class : | Very soluble |
Log S (Ali) : | -2.06 |
Solubility : | 1.22 mg/ml ; 0.00861 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -1.62 |
Solubility : | 3.4 mg/ml ; 0.0239 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.47 |
Signal Word: | Danger | Class: | 3 |
Precautionary Statements: | P262 | UN#: | 3272 |
Hazard Statements: | 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 |
---|---|---|
With 4,4'-di-tert-butylbiphenyl; lithium; nickel dichloride In tetrahydrofuran at 20 - 76℃; Inert atmosphere; chemoselective reaction; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
97% | With acetonitrile complex of hypofluorous acid; In dichloromethane; water; acetonitrile; | ethyl 2-(3-ethyloxiran-2-yl)acetate from ethyl trans-3-hexanoate Under a flow of F2 (10% in N2) of 20.0 ml min-1 (3.33 mmol h-1) passed through first conduit 12, MeCN:H2O (4:1, 4.95 ml) was added to conduit 16 at a rate of 9.90 ml h-1 (110.0 mmol h-1) and <strong>[2396-83-0]ethyl trans-3-hexenoate</strong> 24 (0.14 g, 0.98 mmol) (in a 1:1 mixture of DCM:MeCN) was added to conduit 38 at a rate of 9.90 ml h-1. All reaction fluids were collected in a pot 22 containing sodium bicarbonate solution 25 (50 ml). The reaction mixture was then added to another 25 ml of sodium bicarbonate solution, washed with DCM (3*75 ml), dried over MgSO4 and filtered. The solvent was removed under reduced pressure to yield ethyl-2-(3-ethyloxiran-2-yl)acetate (0.15 g, 0.95 mmol, 97%) as a clear oil, with no further purification required; numax (cm-1) 2973 (sp3 C-H), 1734 (C=O), 1253, 1180, 1028, 887 (C-O-C); deltaH (400 MHz, CDCl3) 0.98 (3H, t, 3JHH 8, H1), 1.26 (3H, t, 3JHH 8, H8), 1.58 (2H, quin, 3JHH 8, H2), 2.53 (2H, d,d, 3JHH 8, H5), 4.16 (2H, q, 3JHH 8, H7), 2.72 (1H, t,d, 3JHH 8, 3JHH 4, H3), 3.03 (1H, t,d, 3JHH 4, H4); deltaC (100 MHz, CDCl3) 9.7 (1C. s, C1), 14.1 (1C, s, C8), 24.8 (1C, s, C2), 37.8 (1C, s, C5), 53.7 (1C, s, C4), 59.6 (1C, s, C3), 60.8 (1C, s, C7), 170.4 (1C, s, C6); m/z (EI) 159 (MH+, 2%). |
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