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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. : | 57863-69-1 | MDL No. : | MFCD28009845 |
Formula : | C8H3BrCl2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | MMGMYZMTUVIVSU-UHFFFAOYSA-N |
M.W : | 281.92 | Pubchem ID : | 15320483 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 54.51 |
TPSA : | 34.14 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.44 cm/s |
Log Po/w (iLOGP) : | 2.13 |
Log Po/w (XLOGP3) : | 3.63 |
Log Po/w (WLOGP) : | 3.21 |
Log Po/w (MLOGP) : | 2.62 |
Log Po/w (SILICOS-IT) : | 3.54 |
Consensus Log Po/w : | 3.03 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.08 |
Solubility : | 0.0232 mg/ml ; 0.0000824 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -4.03 |
Solubility : | 0.026 mg/ml ; 0.0000923 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -4.38 |
Solubility : | 0.0119 mg/ml ; 0.0000422 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.72 |
Signal Word: | Danger | Class: | 8 |
Precautionary Statements: | P280-P305+P351+P338-P310 | UN#: | 3261 |
Hazard Statements: | H314 | 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 |
---|---|---|
93% | for 18 h; | 5-Bromobenzene-1,3-dicarboxylic acid (1.OOg, 4.O8mmol) was dissolved in DCM(2OmL) and oxalyl chloride (876uL, 10.2mmol) and DIVIF (200uL) were added. The reaction mixture was stirred for 2h and concentrated in vacuo. The residue was dissolved in MeOH (2OmL), stirred for 18h and partitioned between DCM (lOOmL) and sat aq Na2CO3 (5OmL). The aqueous fraction was extracted with DCM (5OmL) and the combined organic fractions were dried (Mg504) and concentrated in vacuo. The residuewas purified by column chromatography to give the title compound (1.04g, 93percent) as a white solid. LCMS: ES 272.9, 274.9 [IVIHf. |
1.04 g | at 20℃; for 18 h; | 5-Bromobenzene-l,3-dicarboxylic acid (l.OOg, 4.08mmol) was dissolved in DCM (20mL) and oxalyl chloride (876uL, 10.2mmol) and DMF (200uL) were added. The reaction mixture was stirred for 2h and concentrated in vacuo. The residue was dissolved in MeOH (20mL), stirred for 18h and partitioned between DCM (lOOmL) and sat aq Na2CC>3 (50mL). The aqueous fraction was extracted with DCM (50mL) and the combined organic fractions were dried (MgS04) and concentrated in vacuo. The residue was purified by column chromatography to give the title compound (1.04g, 93percent) as a white solid. LCMS: ES+ 272.9, 274.9 [MH]+. |