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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. : | 53413-67-5 | MDL No. : | MFCD00192064 |
Formula : | C9H10BrNO4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | UEKFEYNZISYRRH-UHFFFAOYSA-N |
M.W : | 276.08 | Pubchem ID : | 3016812 |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.33 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 61.08 |
TPSA : | 64.28 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.39 cm/s |
Log Po/w (iLOGP) : | 2.01 |
Log Po/w (XLOGP3) : | 2.25 |
Log Po/w (WLOGP) : | 2.36 |
Log Po/w (MLOGP) : | 1.15 |
Log Po/w (SILICOS-IT) : | 0.73 |
Consensus Log Po/w : | 1.7 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.0 |
Solubility : | 0.275 mg/ml ; 0.000997 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.24 |
Solubility : | 0.16 mg/ml ; 0.000581 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.29 |
Solubility : | 0.142 mg/ml ; 0.000514 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 3.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.37 |
Signal Word: | Danger | Class: | 8 |
Precautionary Statements: | P280-P305+P351+P338-P310 | 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 |
---|---|---|
86% | With phosphorus tribromide In tetrahydrofuranInert atmosphere | Step 1 : A solution of phosphorous tribromide (27.1 g, 100.0 mmol) in THF (100 mL) was added dropwise via addition funnel under nitrogen atmosphere to a stirring solution of 4,5-dimethoxy-2-nitrobenzyl alcohol (10.7 g, 50.0 mmol) in THF (200 mL). After stirring overnight, the THF was removed under reduced pressure, and the residue was partitioned between sat. aq. NaHCCb and EtOAc. The organic layer was then washed with sat. aq. NaCl, dried over MgS04, filtered, and concentrated to a dark yellow oil. This material was purified via suction filter chromatography (S1O2, ramp eluent from 4: 1 to 3 : 1 hexane/EtOAc). The product fractions were concentrated to afford 11.8 g of 1- (bromomethyl)-4,5-dimethoxy-2-nitrobenzene as a bright yellow solid (86percent yield). |
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