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CAS No. : | 120077-69-2 | MDL No. : | MFCD08059110 |
Formula : | C7H4BrClO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | LDYVDYZLCRUOTM-UHFFFAOYSA-N |
M.W : | 219.46 | Pubchem ID : | 14049806 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 44.54 |
TPSA : | 17.07 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.59 cm/s |
Log Po/w (iLOGP) : | 1.81 |
Log Po/w (XLOGP3) : | 2.88 |
Log Po/w (WLOGP) : | 2.92 |
Log Po/w (MLOGP) : | 2.79 |
Log Po/w (SILICOS-IT) : | 3.3 |
Consensus Log Po/w : | 2.74 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.39 |
Solubility : | 0.0888 mg/ml ; 0.000405 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.9 |
Solubility : | 0.277 mg/ml ; 0.00126 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.82 |
Solubility : | 0.0331 mg/ml ; 0.000151 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.23 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H315-H319-H335 | Packing Group: | N/A |
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 |
---|---|---|
84% | Stage #1: With diisobutylaluminium hydride In tetrahydrofuran at -78℃; Inert atmosphere Stage #2: With water In tetrahydrofuran |
PREPARATION C : 4-bromo-3-chlorobenzaldehyde; [Show Image] Under argon, at -78°C, a 10 mL one-necked round bottomed flask was charged with 4-bromo-3-chloro-N-methoxy-N-methyl-benzamide (preparation B) (1.80 g, 6.46 mmol) in dry tetrahydrofuran (32 mL). Then, a 1M solution of diisobutylaluminiumhydride (8.4 mL, 8.40 mmol) was then added dropwise. The reaction mixture was stirred at -78°C during 1 hour. The reaction mixture was quenched with water (50 mL) and the aqueous layer was extracted with ethyl acetate (3 x 50 mL). The organic layer was washed with a 1 N hydrochloric acid solution (30 mL), water (30 mL), brine (30 mL), dried over anhydrous magnesium sulfate and evaporated in vacuo. The product was dried under high vacuum yielding 4-bromo-3-chlorobenzaldehyde (1.18 g, 84percent) as a yellow solid. 1H NMR (300 MHz, DMSO-d6): δ 9.98 (s, 1H), 8.11 (d, 1H, J=1.9 Hz), 8.02 (AB system, 1H, J=8.2 Hz), 7.77 (dd, 1H, J=1.9 Hz, 8.2 Hz). |