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CAS No. : | 152626-77-2 | MDL No. : | MFCD11007879 |
Formula : | C8H10BrNO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | HCWSMYJWPZRXOD-UHFFFAOYSA-N |
M.W : | 216.08 | Pubchem ID : | 15278592 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.25 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 50.0 |
TPSA : | 35.25 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) : | -6.01 cm/s |
Log Po/w (iLOGP) : | 2.09 |
Log Po/w (XLOGP3) : | 2.27 |
Log Po/w (WLOGP) : | 2.36 |
Log Po/w (MLOGP) : | 2.22 |
Log Po/w (SILICOS-IT) : | 2.23 |
Consensus Log Po/w : | 2.23 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.95 |
Solubility : | 0.244 mg/ml ; 0.00113 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.65 |
Solubility : | 0.487 mg/ml ; 0.00225 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.41 |
Solubility : | 0.0835 mg/ml ; 0.000386 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.42 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | 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 |
---|---|---|
77% | With N-Bromosuccinimide In chloroform at 5 - 20℃; | N-Bromosuccinimide (0.80 g, 4.50 mmol) was added portionwise over a 1 h period to an ice-chilled solution of 5-methoxy-2-methylaniline (0.62 g, 4.50 mmol) in chloroform (10 mL). The reaction mixture was then stirred at 5-10 °C for 4 h, before it was allowed to warm at room temperature. The mixture was then washed with sodium hydroxide (2 M, 10 mL) and water (2.x.20 mL), dried over anhydrous sodium sulfate and filtered. The solvent was evaporated and the residue was chromatographed (silica gel, dichloromethane) to afford 4,6-dibromo-5-methoxy-2-methylaniline (0.12 g, 9percent) as an orange liquid. 1H NMR (400 MHz, CDCl3) δ 2.20 (s, 3H, CH3), 3.84 (s, 3H, OCH3), 3.85 (br s, 2H, NH2), 7.17 (s, 1H, ArH); 13C NMR (100 MHz, CDCl3) δ 17.7, 60.4, 104.0, 105.2, 120.2, 132.5, 143.0, 152.5. Another fraction was also eluted, to afford 4-bromo-5-methoxy-2-methylaniline (0.75 g, 77percent) as a light grey solid: mp 103-105 °C; Rf (80percent EtOAc/CH2Cl2) 0.75; IR (neat) νmax 3462, 3402, 3332, 3223, 2965, 2932, 2854, 1633, 1602, 1574, 1500, 1454, 1398, 1296, 1211, 1051, cm-1; 1H NMR (400 MHz, CDCl3) δ 2.08 (s, 3H, CH3), 3.80 (s, 3H, OCH3), 3.81 (br s, 2H, NH2), 6.29 (s, 1H, ArH), 7.16 (s, 1H, ArH); 13C NMR (100 MHz, CDCl3) δ 16.3, 56.2, 99.6, 100.0, 116.2, 134.2, 144.1, 154.7; Anal. Calcd for C8H10BrNO: C 44.47; H 4.66; N 6.48. Found: C 44.54; H 4.39; N 6.33percent. |
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