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CAS No. : | 329944-72-1 | MDL No. : | MFCD08437596 |
Formula : | C7H6BrCl | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | YRIKDGJWRMHTJP-UHFFFAOYSA-N |
M.W : | 205.48 | Pubchem ID : | 10774638 |
Synonyms : |
|
Num. heavy atoms : | 9 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.14 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 0.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 44.12 |
TPSA : | 0.0 Ų |
GI absorption : | Low |
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) : | -4.68 cm/s |
Log Po/w (iLOGP) : | 2.51 |
Log Po/w (XLOGP3) : | 4.05 |
Log Po/w (WLOGP) : | 3.41 |
Log Po/w (MLOGP) : | 3.95 |
Log Po/w (SILICOS-IT) : | 3.62 |
Consensus Log Po/w : | 3.51 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.16 |
Solubility : | 0.0143 mg/ml ; 0.0000694 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -3.75 |
Solubility : | 0.0362 mg/ml ; 0.000176 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.26 |
Solubility : | 0.0113 mg/ml ; 0.0000552 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 1.53 |
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 |
---|---|---|
78% | Stage #1: With hydrogenchloride; sodium nitrite In water; acetic acid at 5 - 10℃; for 2 h; Stage #2: With hypophosphorous acid In water; acetic acid at 0 - 20℃; for 48 h; |
The amine 5 or 6 (30 mmol) was dissolved in a mixture of acetic acid (60 mL), water (25 mL) and concentrated HCl (7 mL) and cooled to 5 °C. A solution of sodium nitrite (48 mmol, 3.31 g) in water (12 mL) was added dropwise, with the temperature of the mixture kept below 5 °C. The mixture was stirred at 5-10 °C for further 2 h, then poured into 50percent solution of hypophosphorous acid, cooled to 0 °C and stirred at ambient temperature for 48 h. The mixture was extracted with dichloromethane (3×120 mL). The combined organic extracts were washed with brine (100 mL), dried over anhydrous Na2SO4 and evaporated. The residue was purified by flash column chromatography. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
81% | Stage #1: With hydrogenchloride; sodium nitrite In water; acetic acid at 0℃; for 0.5 h; Stage #2: With hypophosphorous acid In water; acetic acid at 0 - 20℃; |
To an ice-water-cooled and stirred solution of 2-amino-5-bromo-3-chlorotoluene (12 g, 54 mmol) in a mixture of 100 mL of acetic acid, 43 mL of H2O and 11.5 mL of concentrated HCl was added dropwise a solution of NaNO2 (4.48 g, 65 mmol) in 15 mL of H2O. The reaction mixture was stirred for 30 min and was then added to an 112 mL solution of 50percent H3PO2 cooled at 0° C. After being stirred for 6 h at 0° C., the reaction mixture was allowed to stand at room temperature overnight. The solid was filtered and washed with water, then dried in vacuum. 3-Chloro-5-bromo-toluene (9 g, 81percent) was obtained as brown solid. Crystals. 1H NMR (CDCl3): δ 2.31 (s, 3H), 7.10 (s, 1H), 7.21 (s, 1H), 7.31 (s, 1H). |
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