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CAS No. : | 6943-97-1 | MDL No. : | MFCD00045055 |
Formula : | C10H13BrO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | LISAIUHOJQKVHK-UHFFFAOYSA-N |
M.W : | 229.11 | Pubchem ID : | 138877 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.4 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 55.38 |
TPSA : | 9.23 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.09 cm/s |
Log Po/w (iLOGP) : | 2.75 |
Log Po/w (XLOGP3) : | 3.67 |
Log Po/w (WLOGP) : | 3.02 |
Log Po/w (MLOGP) : | 3.19 |
Log Po/w (SILICOS-IT) : | 3.51 |
Consensus Log Po/w : | 3.23 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.68 |
Solubility : | 0.048 mg/ml ; 0.00021 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.55 |
Solubility : | 0.0641 mg/ml ; 0.00028 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.6 |
Solubility : | 0.00577 mg/ml ; 0.0000252 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 1.68 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-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 |
---|---|---|
With N-Bromosuccinimide; triphenylphosphine; In dichloromethane; at 20℃; for 16h;Ice-cooling; | (16-2) Synthesis of 1-(3-bromopropyl)-3-methoxybenzene (compound 16-2) Compound 16-1 (2.00 g) was dissolved in methylene chloride (50 ml), triphenylphosphine (3.58 g) and N-bromosuccinimide (2.40 g) were added under ice-cooling, and the mixture was stirred under ice-cooling for 1 hr, and further at room temperature for 15 hr. The reaction mixture was washed with water and saturated brine, and dried over anhydrous magnesium sulfate. The solvent was evaporated under reduced pressure. Diethyl ether (100 ml) was added, and the precipitated triphenylphosphine oxide was filtered off. The concentrate of the filtrate was purified by silica gel column chromatography (hexane alone) to give the object product (2.07 g) as a pale-yellow oil. 1H-NMR(CDCl3) delta (ppm): 2.13-2.20(2H, m), 2.76(2H, t, J=7.4Hz), 3.40(2H, t, J=6.6Hz), 3.80(3H, s), 6.74-6.70(3H, m), 7.18-7.23(1H, m). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
This compound is prepared according to the method described by H. Konig et al. in Chem. Ber., 92 (1959), 429-433. 1.1.d 1-(3-bromopropyl)-3-(1-methylethoxy)benzene. 1.1.e 1-(3-bromopropyl)-2,3-dimethoxybenzene. 1.1.f 1-(3-bromopropyl)-3,4-dimethoxybenzene. 1.1.g 1-(3-bromopropyl)-3-methoxybenzene. 1.1.h 1-(3-bromopropyl)-2-methoxybenzene. 1.1.j 1-(3-bromopropyl)-2-chloro-5-methoxybenzene. | ||
One gram of this propyl alcohol in 50 ml. of benzene is boiled with a slight excess of phosphorus pentabromide until thin layer chromatography no longer indicates the presence of starting alcohol. The reaction mixture is cooled, washed with water and dilute sodium carbonate solution, dried over sodium sulfate and concentrated to dryness to give 3-(m-methoxyphenyl)propyl bromide (XI) (R2 is hydrogen; R3 is methyl) which is purified by distillation. EQU14 |
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