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CAS No. : | 57381-49-4 | MDL No. : | MFCD00158966 |
Formula : | C7H3BrClN | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | PEAQTMSQUXACRN-UHFFFAOYSA-N |
M.W : | 216.46 | Pubchem ID : | 23498524 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 43.87 |
TPSA : | 23.79 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) : | -5.52 cm/s |
Log Po/w (iLOGP) : | 2.04 |
Log Po/w (XLOGP3) : | 2.96 |
Log Po/w (WLOGP) : | 2.97 |
Log Po/w (MLOGP) : | 2.79 |
Log Po/w (SILICOS-IT) : | 3.12 |
Consensus Log Po/w : | 2.78 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.49 |
Solubility : | 0.0699 mg/ml ; 0.000323 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.12 |
Solubility : | 0.163 mg/ml ; 0.000754 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.96 |
Solubility : | 0.0238 mg/ml ; 0.00011 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.76 |
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 |
---|---|---|
57% | at 150℃; for 1 h; Microwave irradiation | Example 1A2-Bromo-4-chlorobenzonitrile; 588 mg (2.5 mmol) of 2-bromo-4-chlorobenzoic acid and 300 mg of urea are dissolved in dichloromethane/methanol and concentrated onto 364 mg of alumina (neutral) on a rotary evaporator. The residue is microwaved at 150° C. for a total of 60 min. After cooling, the residue is stirred with ethyl acetate and water, filtered, and the aqueous phase is separated. The organic phase is washed with a sodium hydrogen carbonate solution, dried over sodium sulfate, concentrated on a rotary evaporator and then dried under high vacuum. The product (383 mg, 80percent pure, 57percent of theory.) is reacted further without additional purification.1H NMR (300 MHz, CDCl3): δ=7.72 (d, 1H), 7.60 (d, 1H), 7.42 (dd, 1H). |