Structure of 625-95-6
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Search for reports by entering the product batch number.
Batch number can be found on the product's label following the word 'Batch'.
Search for reports by entering the product batch number.
Batch number can be found on the product's label following the word 'Batch'.
Search for reports by entering the product batch number.
Batch number can be found on the product's label following the word 'Batch'.
Search for reports by entering the product batch number.
Batch number can be found on the product's label following the word 'Batch'.
Search for reports by entering the product batch number.
Batch number can be found on the product's label following the word 'Batch'.
CAS No. : | 625-95-6 |
Formula : | C7H7I |
M.W : | 218.04 |
SMILES Code : | CC1=CC(I)=CC=C1 |
MDL No. : | MFCD00001050 |
InChI Key : | VLCPISYURGTGLP-UHFFFAOYSA-N |
Pubchem ID : | 12268 |
GHS Pictogram: | ![]() |
Signal Word: | Warning |
Hazard Statements: | H227-H315-H319-H335 |
Precautionary Statements: | P305+P351+P338 |
Num. heavy atoms | 8 |
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 | 44.13 |
TPSA ? Topological Polar Surface Area: Calculated from | 0.0 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from | 2.22 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by | 3.49 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from | 2.6 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from | 3.53 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by | 3.32 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions | 3.03 |
Log S (ESOL):? ESOL: Topological method implemented from | -3.95 |
Solubility | 0.0247 mg/ml ; 0.000113 mol/l |
Class? Solubility class: Log S scale | Soluble |
Log S (Ali)? Ali: Topological method implemented from | -3.17 |
Solubility | 0.146 mg/ml ; 0.000672 mol/l |
Class? Solubility class: Log S scale | Soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by | -3.74 |
Solubility | 0.0396 mg/ml ; 0.000182 mol/l |
Class? Solubility class: Log S scale | Soluble |
GI absorption? Gatrointestinal absorption: according to the white of the BOILED-Egg | Low |
BBB permeant? BBB permeation: according to the yolk of the BOILED-Egg | Yes |
P-gp substrate? P-glycoprotein substrate: SVM model built on 1033 molecules (training set) | No |
CYP1A2 inhibitor? Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set) | Yes |
CYP2C19 inhibitor? Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set) | No |
CYP2C9 inhibitor? Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set) | Yes |
CYP2D6 inhibitor? Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set) | No |
CYP3A4 inhibitor? Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set) | No |
Log Kp (skin permeation)? Skin permeation: QSPR model implemented from | -5.15 cm/s |
Lipinski? Lipinski (Pfizer) filter: implemented from | 0.0 |
Ghose? Ghose filter: implemented from | None |
Veber? Veber (GSK) filter: implemented from | 0.0 |
Egan? Egan (Pharmacia) filter: implemented from | 0.0 |
Muegge? Muegge (Bayer) filter: implemented from | 1.0 |
Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat | 0.55 |
PAINS? Pan Assay Interference Structures: implemented from | 0.0 alert |
Brenk? Structural Alert: implemented from | 1.0 alert: heavy_metal |
Leadlikeness? Leadlikeness: implemented from | No; 1 violation:MW<1.0 |
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) | 1.57 |
* 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 |
---|---|---|
85% | With potassium carbonate; In N,N-dimethyl-formamide; at 120℃; under 750.075 Torr; for 2h;Autoclave; | General procedure: Catalytic reactions were carried out in a Teflon-linedstainless steel autoclave (50 mL) equipped with a magneticstirrer bar and an automatic temperature controller. In atypical experiment, 0.5 mol% Pd, aryl iodide (1.0 mmol),amine (3.0 mmol) and K2CO3 (414.6 mg, 3.0 mmol) wereadded to DMF (4 mL) and allowed to react under COatmosphere (1 bar) at 120 C for 2-4 h. After the reaction,the reactor was cooled to room temperature. The reactionmixture was centrifuged at 5000 rpm for 10 min, and theclear supernatant, to which was added ethyl phenylacetateas an internal standard, was analyzed with GC. For the studyof substrate scope, after completion of the reaction, thecatalyst was centrifuged at 5000 rpm for 10 min and theclear supernatant was diluted with 20 % HCl and extractedwith diethyl ether. The organic layer was washed withsaturated NaHCO3 and NaCl solutions, respectively, driedover anhydrous Na2SO4 and evaporated under vacuum afterfiltration. The residue obtained was purified by columnchromatography (silica gel, 200-300 meshes; petroleum-ethyl acetate, 20:1) to afford the pure products. All productswere confirmed by 1H and 13C NMR analyses. For therecycling experiment, the solid catalyst was separated bycentrifugation from the reaction mixture, washed threetimes with the reaction solvent (DMF) and then engaged ina new catalytic cycle under the same reaction conditions.All the synthesized amides are known products, and wehave reported recently [28]. |
84% | With triethylamine; In N,N-dimethyl acetamide; at 130℃; under 15001.5 Torr; for 1.5h;Autoclave; Green chemistry; | General procedure: reactionThe catalytic reactions were carried out in a 150 ml stainlesssteel autoclave equipped with a mechanical stirrer. Palladium cat-alyst (0.07 mmol), aryl iodide (10 mmol), amine (20 mmol), base(30 mmol) and solvent (15 ml) were loaded into the reactor. Theautoclave was purged three times with CO and pressurized to1.5 MPa with CO at room temperature. The reaction was carriedout at 130C for appropriate time. After the reaction, the reactorwas cooled to room temperature and depressurized. The reac-tion mixture was centrifuged at 5000 rpm for 10 min and the clearsupernatant which was added naphthalene as an internal standardwas analyzed with GC. For the study of substrate scope, after com-pletion of the reaction, the catalyst was centrifuged at 5000 rpmfor 10 min and the clear supernatant was diluted with 20% HCland extracted with diethyl ether. The organic layer was washedwith saturated NaHCO3and NaCl solutions, respectively, dried overanhydrous Na2SO4, and evaporated under vacuum after filtration.The residue obtained was purified by column chromatography (sil-ica gel, 200-300 mesh; petroleum-ethyl acetate, 20:1) to afford thepure products. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
80% | With Wilkinson?s catalyst; 1,3-bis-(diphenylphosphino)propane; water; In tetrahydrofuran; at 140℃; for 12h;Inert atmosphere; Sealed tube; | General procedure: Rh(PPh3)3Cl (2.5 mol%) and DPPP (0.04 mmol) were transferred into an oven-dried tube(15 mL), which was evacuated and backfilled with N2 (5x). THF(2 mL), H2O (1 mmol), aryl iodides (1.2 mmol), furfural (1 mmol)and amine (1.8 mmol) were added into the tube via syringe and sealed with Teflon plug. The reaction mixture was stirred at 140 C for 12 h. After the reaction was complete, the mixture was concentrated by rotary evaporation. The crude product was purified by column chromatography (EA/PE = 1/20) on a silica gel to afford the desired product. |
Tags: 625-95-6 synthesis path| 625-95-6 SDS| 625-95-6 COA| 625-95-6 purity| 625-95-6 application| 625-95-6 NMR| 625-95-6 COA| 625-95-6 structure
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H300 | Fatal if swallowed |
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H302 | Harmful if swallowed |
H303 | May be harmful if swallowed |
H304 | May be fatal if swallowed and enters airways |
H305 | May be harmful if swallowed and enters airways |
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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 |
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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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