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CAS No. : | 4731-65-1 | MDL No. : | MFCD00014892 |
Formula : | C21H21O3P | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | IIOSDXGZLBPOHD-UHFFFAOYSA-N |
M.W : | 352.36 | Pubchem ID : | 78464 |
Synonyms : |
|
Num. heavy atoms : | 25 |
Num. arom. heavy atoms : | 18 |
Fraction Csp3 : | 0.14 |
Num. rotatable bonds : | 6 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 104.62 |
TPSA : | 41.28 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.24 cm/s |
Log Po/w (iLOGP) : | 3.59 |
Log Po/w (XLOGP3) : | 4.52 |
Log Po/w (WLOGP) : | 3.47 |
Log Po/w (MLOGP) : | 3.77 |
Log Po/w (SILICOS-IT) : | 5.57 |
Consensus Log Po/w : | 4.18 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -5.01 |
Solubility : | 0.00345 mg/ml ; 0.00000979 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -5.11 |
Solubility : | 0.00274 mg/ml ; 0.00000779 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -7.88 |
Solubility : | 0.00000461 mg/ml ; 0.0000000131 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 4.3 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P273-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H315-H319-H335-H412 | 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 |
---|---|---|
77.2% | With triethylamine;palladium diacetate; In N,N-dimethyl-formamide; | (3) tert-Butyl (E)-3-[4-(1-{4-[(E)-3-(tert-butoxy)-3-oxo-1-propenyl]phenyl}-1H-pyrrol-2-yl)phenyl]-2-propenoate A solution of 1,2-bis(4-bromophenyl)-1H-pyrrole (1.82 g, 4.83 mmol), t-butyl ester acrylate (1.77 ml, 12.1 mmol), tris(2-methoxyphenyl)phosphine (118 mg, 0.387 mmol), palladium acetate (21.7 mg, 0.0967 mmol) and triethylamine (1.69 ml, 12.1 mmol) in DMF (4 ml) was stirred at 100° C. for 21 hours under nitrogen atmosphere. The obtained mixture was poured into water and extracted with ethyl acetate. The ethyl acetate layer was washed with water and dried over magnesium sulfate anhydride, and the solvent was removed under reduced pressure. The residue was purified by silica gel column chromatography (hexane:ethyl acetate=2:1) to give the object compound as a solid. 1.76 g (yield: 77.2percent). 1H-NMR (CDCl3) delta; 1.52 (9H, s), 1.53 (9H, s), 6.30 (1H, d, J=16.2 Hz), 6.34 (1H, d, J=16.2 Hz), 6.37-6.40 (1H, m), 6.49-6.52 (1H, m), 6.96-6.98 (1H, m), 7.10-7.61 (10H, m). IR (KBr) cm-1; 2978, 1705, 1634, 1605, 1516, 1456, 1368, 1325, 1209, 1154, 982, 835,731, 720. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With anhydrous phosphorus trichloride; | (a) Preparation of tris(o-methoxyphenyl)phosphine Tris(o-methoxyphenyl)phosphine is prepared in an analogous manner to that of J. Org. Chem. 43, 2941 et seq. (1978) for synthesis of tris(o-tolyl)phosphine by reaction of phosphorus trichloride with the Grignard reagent obtained from o-methoxybromobenzene. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sodium hydroxide; sulfur trioxide; boric acid; In sulfuric acid; toluene; | (b) Sulfonation of tris(o-methoxybromophenyl)phosphine 1.79 g (28.96 mmol) of boric acid is dissolved in 11.5 ml of concentrated sulfuric acid (96.5percent by weight) in a two-necked flask with an attached dropping funnel, and 1 g (2.84 mmol) of <strong>[4731-65-1]tris(o-methoxyphenyl)phosphine</strong> is added in small portions to the clear solution. Thereafter, the flask is cooled to about 5° C. with ice and 22 ml of oleum (65percent by weight of free SO3) is added dropwise, initially slowly and then faster (i.e. about 1 drop/second), while maintaining this temperature and stirring. When the addition of oleum has ended, the reaction mixture comprises 31.4percent by weight of free SO3. The reaction solution is warmed to room temperature and allowed to after-react for 3 days. The reaction mixture is added cautiously to ice, so that the temperature does not exceed about 20° C. The aqueous solution is stirred with a mixture of 76.95 ml of toluene and 72.4 mmol of triisooctylamine for 24 hours. During this operation, the sulfonated phosphine passes into the organic phase as the amine salt. The phosphine is isolated and reextracted with 25percent by weight sodium hydroxide solution. The aqueous phase is separated from the amine phase, neutralized if appropriate, and concentrated to dryness with the aid of a rotary evaporator. The resulting crude product can be employed directly as a catalyst component. The pure compound is isolated as described in Example 1 by chromatography over Sephadex G-25. The yield is 1.86 g; corresponding to 92percent of theoretical. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In tetrahydrofuran; at 50℃; for 1h;Inert atmosphere; | General procedure: Under a N2 atmosphere, phosphine ligand (2 mmol) (L) was added to a stirred solution of Co2(CO)8 (1 mmol) in tetrahydrofuran or toluene (10 mL). The reaction mixture was stirred for 1 h under CO bubbling at 50 °C. The organic solvent was evaporated under reduced pressure. The resulting solid was washed several times with diethyl ether and pentane, finally dried under vacuum to give the desired complex. |
Tags: 4731-65-1 synthesis path| 4731-65-1 SDS| 4731-65-1 COA| 4731-65-1 purity| 4731-65-1 application| 4731-65-1 NMR| 4731-65-1 COA| 4731-65-1 structure
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P301 + P312 | IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell. |
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P302 + P334 | IF ON SKIN: Immerse in cool water/wrap in wet bandages. |
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P410 + P412 | Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF. |
P411 + P235 | Keep cool. |
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H240 | Heating may cause an explosion |
H241 | Heating may cause a fire or explosion |
H242 | Heating may cause a fire |
H250 | Catches fire spontaneously if exposed to air |
H251 | Self-heating; may catch fire |
H252 | Self-heating in large quantities; may catch fire |
H260 | In contact with water releases flammable gases which may ignite spontaneously |
H261 | In contact with water releases flammable gas |
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Health hazards | |
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H302 | Harmful if swallowed |
H303 | May be harmful if swallowed |
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H305 | May be harmful if swallowed and enters airways |
H310 | Fatal in contact with skin |
H311 | Toxic in contact with skin |
H312 | Harmful in contact with skin |
H313 | May be harmful in contact with skin |
H314 | Causes severe skin burns and eye damage |
H315 | Causes skin irritation |
H316 | Causes mild skin irritation |
H317 | May cause an allergic skin reaction |
H318 | Causes serious eye damage |
H319 | Causes serious eye irritation |
H320 | Causes eye irritation |
H330 | Fatal if inhaled |
H331 | Toxic if inhaled |
H332 | Harmful if inhaled |
H333 | May be harmful if inhaled |
H334 | May cause allergy or asthma symptoms or breathing difficulties if inhaled |
H335 | May cause respiratory irritation |
H336 | May cause drowsiness or dizziness |
H340 | May cause genetic defects |
H341 | Suspected of causing genetic defects |
H350 | May cause cancer |
H351 | Suspected of causing cancer |
H360 | May damage fertility or the unborn child |
H361 | Suspected of damaging fertility or the unborn child |
H361d | Suspected of damaging the unborn child |
H362 | May cause harm to breast-fed children |
H370 | Causes damage to organs |
H371 | May cause damage to organs |
H372 | Causes damage to organs through prolonged or repeated exposure |
H373 | May cause damage to organs through prolonged or repeated exposure |
Environmental hazards | |
Code | Phrase |
H400 | Very toxic to aquatic life |
H401 | Toxic to aquatic life |
H402 | Harmful to aquatic life |
H410 | Very toxic to aquatic life with long-lasting effects |
H411 | Toxic to aquatic life with long-lasting effects |
H412 | Harmful to aquatic life with long-lasting effects |
H413 | May cause long-lasting harmful effects to aquatic life |
H420 | Harms public health and the environment by destroying ozone in the upper atmosphere |
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