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[ CAS No. 6136-66-9 ] {[proInfo.proName]}

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Chemical Structure| 6136-66-9
Chemical Structure| 6136-66-9
Structure of 6136-66-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 6136-66-9 ]

CAS No. :6136-66-9 MDL No. :MFCD00270109
Formula : C13H9IO Boiling Point : -
Linear Structure Formula :- InChI Key :OCAJMURFVZWFPX-UHFFFAOYSA-N
M.W :308.11 Pubchem ID :569638
Synonyms :

Calculated chemistry of [ 6136-66-9 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 69.03
TPSA : 17.07 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.46 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.5
Log Po/w (XLOGP3) : 3.83
Log Po/w (WLOGP) : 3.52
Log Po/w (MLOGP) : 3.78
Log Po/w (SILICOS-IT) : 4.37
Consensus Log Po/w : 3.6

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.62
Solubility : 0.00734 mg/ml ; 0.0000238 mol/l
Class : Moderately soluble
Log S (Ali) : -3.88
Solubility : 0.0402 mg/ml ; 0.000131 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.8
Solubility : 0.000491 mg/ml ; 0.00000159 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.04

Safety of [ 6136-66-9 ]

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:

Application In Synthesis of [ 6136-66-9 ]

* 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.

  • Downstream synthetic route of [ 6136-66-9 ]

[ 6136-66-9 ] Synthesis Path-Downstream   1~80

  • 1
  • [ 6136-66-9 ]
  • [ 33090-29-8 ]
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  • [ 6136-66-9 ]
  • [ 106480-53-9 ]
  • 4
  • [ 6136-66-9 ]
  • anti-phenyl-(4-iodo-phenyl)-ketoxime [ No CAS ]
  • <i>syn</i>-phenyl-(4-iodo-phenyl)-ketoxime [ No CAS ]
  • 5
  • [ 6136-66-9 ]
  • [ 861602-18-8 ]
  • 7
  • [ 106480-53-9 ]
  • [ 6136-66-9 ]
  • 4-iodosyl-benzophenone [ No CAS ]
  • 9
  • [ 6136-66-9 ]
  • [ 77287-34-4 ]
  • <i>N</i>-(4-iodo-benzhydryl)-formamide [ No CAS ]
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  • [ 6136-66-9 ]
  • [ 105-36-2 ]
  • [ 857816-20-7 ]
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  • [ 201230-82-2 ]
  • [ 934-56-5 ]
  • [ 1514-50-7 ]
  • [ 119-61-9 ]
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  • [ 6136-66-9 ]
  • [ 98-88-4 ]
  • [ 3016-97-5 ]
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  • [ 75-03-6 ]
  • [ 18220-90-1 ]
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  • [ 6136-66-9 ]
  • [ 75-36-5 ]
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  • [ 74-88-4 ]
  • [ 134-84-9 ]
  • 18
  • phenyl(4-((tetrafluoro-λ5-boranyl)diazenyl)phenyl)methanone [ No CAS ]
  • [ 6136-66-9 ]
  • 19
  • [ 6136-66-9 ]
  • [ 35444-94-1 ]
  • 20
  • [ 591-50-4 ]
  • [ 71-43-2 ]
  • [ 6136-66-9 ]
  • 23
  • [ 6136-66-9 ]
  • [ 134-85-0 ]
  • 24
  • (4-Iodo-phenyl)-phenyl-methanethione [ No CAS ]
  • [ 6136-66-9 ]
  • 25
  • [ 6136-66-9 ]
  • [ 162883-19-4 ]
  • 1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-(4-Benzoyl-phenylethynyl)-3-hydroxy-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl]-ethanone [ No CAS ]
  • 27
  • [ 6136-66-9 ]
  • alcoholic KOH-solution [ No CAS ]
  • [ 91-01-0 ]
  • 28
  • [ 6136-66-9 ]
  • copper powder [ No CAS ]
  • [ 33090-29-8 ]
YieldReaction ConditionsOperation in experiment
91% With 8,8'-biquinolinyl; palladium diacetate; In water; dimethyl sulfoxide; at 80℃; for 6h;Inert atmosphere; General procedure: Phenylsulfonylhydrazide (1.1 mmol), nitrile compound (1.0 mmol), palladium acetate (2 mol%) and nitrogen-containing ligand bq (3 mol%) were dispersed in DMSO (2 mL) under inert gas protection, then H2O (2 mmol) was added, and the mixture was heated to 80 C for 6 hours. Then, the reaction solution was extracted three times with Et2O (5 mL), the organic phase was combined, and the solvent was evaporated to drynessThe column chromatography was carried out on a silica gel column (300-400 mesh). The eluting solvent was a mixture of petroleum ether and ethyl acetate to obtain the target product. The reaction conditions and reaction results are shown in Table 4. The reaction formula is as follows:
90% With dipotassium peroxodisulfate; silver nitrate; In water; at 25℃; for 1h; General procedure: Potassium phenylformate (1.0 mmol), potassium arylfluoroborate (1.05 mmol),AgNO3 (0.05 mmol) and K2S2O8 (1.5 mmol) were dispersed in water (2 mL) and reacted at 25C for 1 hour.After the reaction is complete, the water is removed and the product is then separated by column chromatography.Potassium arylfluoroborate used and the results of the reaction are shown in Table 3.
84% With dipotassium peroxodisulfate; silver nitrate; In water; at 25℃; for 1h; General procedure: Potassium arylformate (1.0 mmol), potassium phenyl fluoroborate (1.05 mmol),AgNO3 (0.05 mmol) and K2S2O8 (1.5 mmol) were dispersed in water (2 mL) and reacted at 25C for 1 hour.After the reaction was completed, the water was removed, and then the product was isolated by column chromatography. The potassium arylformate was used and the results are shown in Table 4.
  • 30
  • diazotized 4-amino-benzophenone [ No CAS ]
  • [ 6136-66-9 ]
  • 31
  • [ 172483-72-6 ]
  • [ 64-19-7 ]
  • K2cr2O7 [ No CAS ]
  • [ 6136-66-9 ]
  • 33
  • [ 67-66-3 ]
  • [ 6136-66-9 ]
  • [ 7782-50-5 ]
  • [ 106480-53-9 ]
  • 34
  • [ 6136-66-9 ]
  • [ 64-19-7 ]
  • zinc [ No CAS ]
  • [ 861602-18-8 ]
  • 35
  • [ 64-17-5 ]
  • [ 6136-66-9 ]
  • amalgamated aluminium [ No CAS ]
  • [ 172483-72-6 ]
  • [ 861602-18-8 ]
  • 36
  • [ 106480-53-9 ]
  • [ 6136-66-9 ]
  • [ 7782-50-5 ]
  • 37
  • [ 6136-66-9 ]
  • [ 292638-85-8 ]
  • [ 305839-17-2 ]
  • 38
  • [ 6136-66-9 ]
  • [ 922-67-8 ]
  • [ 305839-15-0 ]
  • 39
  • [ 6136-66-9 ]
  • [ 142-84-7 ]
  • [4-(dipropylamino)phenyl](phenyl)methanone [ No CAS ]
  • 40
  • [ 6136-66-9 ]
  • [ 509323-88-0 ]
  • [ 509323-95-9 ]
  • 41
  • (4-iodo-phenyl)-phenyl-methanone oxime [ No CAS ]
  • [ 6136-66-9 ]
  • 43
  • [ 4206-67-1 ]
  • [ 6136-66-9 ]
  • [ 1983-50-2 ]
  • 44
  • [ 6136-66-9 ]
  • [ 100-59-4 ]
  • [ 2128-93-0 ]
  • 45
  • [ 6136-66-9 ]
  • [ 571903-64-5 ]
  • ethyl 4'-benzoyl[1,1'-biphenyl]-4-carboxylate [ No CAS ]
  • 46
  • [ 3054-95-3 ]
  • [ 6136-66-9 ]
  • (E)-3-(4-benzoylphenyl)acrylaldehyde [ No CAS ]
  • 47
  • [ 764-48-7 ]
  • [ 6136-66-9 ]
  • C17H16O3 [ No CAS ]
  • 48
  • [ 6136-66-9 ]
  • [ 53689-84-2 ]
  • 52
  • [ 6136-66-9 ]
  • 1-(3-(p-benzoyldihydrocinnamido)propyl)-3-O-(α-D-glucopyranosyl)-β-D-ribofuranoside 2,3',4-triphosphate [ No CAS ]
  • 53
  • [ 6136-66-9 ]
  • 5'-(p-benzoyl-2,3-dihydrocinnamido)-5'-deoxy-3'-O-(α-D-glucopyranosyl 3'',4''-bisphosphate)-adenosine 2'-monophosphate [ No CAS ]
  • 55
  • [ 6136-66-9 ]
  • dimethyl 4-(4-benzoylphenylethynyl)-2,6-pyridinedicarboxylate [ No CAS ]
  • 56
  • [ 6136-66-9 ]
  • <i>syn</i>-phenyl-(4-iodo-phenyl)-ketoxime [ No CAS ]
  • 57
  • [ 6136-66-9 ]
  • 3-(4-iodo-phenyl)-3-phenyl-acrylic acid ethyl ester [ No CAS ]
  • 58
  • phenylmagnesium bromide [ No CAS ]
  • [ 6136-66-9 ]
  • 60
  • [ 6136-66-9 ]
  • 4-iodosyl-benzophenone [ No CAS ]
  • 61
  • [ 6136-66-9 ]
  • 4-iodyl-benzophenone [ No CAS ]
  • 62
  • [ 6136-66-9 ]
  • 4-(diacetoxyiodo)benzophenone [ No CAS ]
  • 63
  • [ 6136-66-9 ]
  • (4-benzoyl-phenyl)-phenyl-iodonium ; chloride [ No CAS ]
  • 64
  • potassium [14C]cyanide [ No CAS ]
  • [ 6136-66-9 ]
  • [ 320589-93-3 ]
YieldReaction ConditionsOperation in experiment
97% copper(l) iodide; In DMF (N,N-dimethyl-formamide); for 20h;Heating / reflux; 4-Iodobenzophenone (3.0) (410 mg, 1.33 mmol), finely divided copper (I) iodide (40 mg, 0.21 mmol) and 14C-potassium cyanide (64 mg, 0.95 mmol, 56.2 mCi/mmol) were taken up in anhydrous DMF (2.5 ml) and heated at reflux for 20 hours under nitrogen. The reaction mixture was cooled to room temperature before dilution with ethyl acetate (150 ml). The solution was extracted sequentially with 2% w/w ferric chloride (60 ml), water (50 ml), sodium metabisulphite (60 ml), water (50 ml), brine (50 ml) and finally water (50 ml). The organic layer was dried (sodium sulphate) and concentrated under reduced pressure to give an off white solid. The material was purified by silica column chromatography eluting initially with isohexane-dichloromethane (80:50) then increasing to (50:100) after elution of <strong>[6136-66-9]4-iodobenzophenone</strong> (3.0), to give the title compound (3.1) as a white solid (194 mg, 97%). Co-elutes with authentic 4-cyanobenzophenone. [0136] TLC (Merck 5714): isohexane-dichloromethane (80:50), Rf=0.1* [0137] 1H NMR spectrum: (CDCl3, 400 MHz) 7.5 (t, 2H), 7.6 (t, 1H) 7.8 (m, 4H), 7.9 (d, 2H)*. *Data for non-labelled compound
  • 65
  • [ 515135-67-8 ]
  • [ 6136-66-9 ]
  • 4'-benzoyl-N-cyclopropyl-6-methyl-[1,1'-biphenyl]-3-carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
75% With potassium carbonate;tetrakis(triphenylphosphine) palladium(0); In N,N-dimethyl-formamide; at 100℃; for 2h; To a solution of <strong>[6136-66-9]4-iodobenzophenone</strong> (62 mg, 0.2 mmol), 1B (60 mg, 0.2 mmol) and K2CO3 (50 mg) in DMF (2 ml) under nitrogen was added Pd(PPh3)4 (20 mg). The mixture was heated at 100 C. for 2 h. Water (4 ml) was added and the solution was extracted with ethyl acetate (5 ml×2) and dried over Na2SO4. Evaporation of the solvent give a residue which is separated by preparative TLC plate (Hexane:EtOAc=1:1). 53 mg of the desired product was obtained (yield: 75%). [0295] HPLC (6 minute gradient) tR=4.15 min; MS m/z 355.95 (M+H]+
  • 66
  • [ 624-38-4 ]
  • [ 98-88-4 ]
  • [ 6136-66-9 ]
  • 67
  • [ 925430-09-7 ]
  • [ 6136-66-9 ]
  • (4-cyclopropylphenyl)(phenyl)methanone [ No CAS ]
  • 68
  • [ 1061728-54-8 ]
  • [ 6136-66-9 ]
  • [ 1061728-65-1 ]
  • 69
  • 2,5-cyclohexadienyl(tributyl)stannane [ No CAS ]
  • [ 15164-44-0 ]
  • (R)-(4-iodophenyl)(phenyl)methanol [ No CAS ]
  • (S)-(4-iodophenyl)(phenyl)methanol [ No CAS ]
  • [ 6136-66-9 ]
  • 70
  • [ 6136-66-9 ]
  • [ 72824-04-5 ]
  • [ 76385-38-1 ]
  • 71
  • [ 1285537-31-6 ]
  • [ 6136-66-9 ]
  • C20H22O [ No CAS ]
  • 72
  • [ 998-30-1 ]
  • [ 6136-66-9 ]
  • [ 1227828-27-4 ]
YieldReaction ConditionsOperation in experiment
80% With triethylamine;bis(acetonitrile)(1,5-cyclooctadiene)rhodium(I) tetrafluoroborate; In N,N-dimethyl-formamide; at 80℃; for 2h;Inert atmosphere; Example 74. 4-(Triethoxysilyl)benzophenone (S57)[Rh(COd)(MeCN)2]BF4 (11.0 mg, 0.0300 mmol, 0.0300 equiv) and 4- iodobenzophenone (307 mg, 1.00 mmol, 1.00 equiv) were charged in 10 mL vial capped with a rubber septum. The vial was evacuated and backfilled with nitrogen. To this vial, DMF (4 mL), triethylamine (0.420 mL, 3.00 mmol, 3.00 equiv) and triethoxysilane (0.360 mL, 2.00 mmol, 2.00 equiv) were added. The reaction mixture was stirred at 80 0C for 2 h, then cooled to 23 0C. The mixture was diluted with ether (50 mL) and washed three times with water (3 x 20 mL), dried over Na2SO4, filtered and concentrated under reduced pressure. The residue was purified by Kugelrohr distillation to give 275 mg of the title compound as a colorless oil (80% yield). R/= 0.45 (hexanes/EtOAc 3:1 (v/v)). NMR Spectroscopy: 1H NMR (500 MHz, CDCl3, 23 0C, delta): 7.82-7.77 (m, 6H), 7.59 (t, / = 7.5 Hz, IH), 7.48 (dd, / = 7.5 Hz, 7.5 Hz, 2H), 3.90 (q, / = 7.0 Hz, 6H), 1.27 (t, / = 7.0 Hz, 9H). 13C NMR (125 MHz, CDCl3, 23 0C, delta): 196.84, 139.05, 137.29, 136.34, 134.66, 132.54, 130.11, 129.00, 128.28, 58.91, 18.21. Mass Spectrometry: HRMS-FIA (m/z): Calcd for [M + Na]+, 367.13361. Found, 367.13347.
80% With bis(acetonitrile)(1,5-cyclooctadiene)rhodium(I) tetrafluoroborate; triethylamine; In N,N-dimethyl-formamide; at 80℃; for 2h;Inert atmosphere; [Rh(cod)(MeCN)2]BF4 (11.0 mg, 0.0300 mmol, 0.0300 equiv) and <strong>[6136-66-9]4-iodobenzophenone</strong> (307 mg,1.00 mmol, 1.00 equiv) were charged in 10 mL vial capped with a rubber septum. The vial was evacuated and backfilled with nitrogen. To this vial, DMF (4 mL), triethylamine (0.420 mL, 3.00mmol, 3.00 equiv) and triethoxysilane (0.360 mL, 2.00 mmol, 2.00 equiv) were added. The reaction mixture was stirred at 80 C for 2 h, then cooled to 23 C. The mixture was diluted with ether (50 mL) and washed three times with water (3 x 20 mL), dried over Na2SO4, filtered and concentrated under reduced pressure. The residue was purified by Kugelrohr distillation to give 275 mg of the title compound as a colorless oil (80% yield). Rf = 0.45 (hexanes/EtOAc 3:1 (v/v)). NMR Spectroscopy: 1H NMR (500 MHz, CDCl3, 23 C, delta):7.82-7.77 (m, 6H), 7.59 (t, J = 7.5 Hz, 1H), 7.48 (dd, J = 7.5 Hz, 7.5 Hz, 2H), 3.90 (q, J = 7.0 Hz,6H), 1.27 (t, J = 7.0 Hz, 9H). 13C NMR (125 MHz, CDCl3, 23 C, delta): 196.84, 139.05, 137.29,136.34, 134.66, 132.54, 130.11, 129.00, 128.28, 58.91, 18.21. Mass Spectrometry: HRMS-FIA(m/z): Calcd for [M + Na]+, 367.13361. Found, 367.13347.
  • 73
  • C26H37BO6 [ No CAS ]
  • [ 6136-66-9 ]
  • [ 1244029-37-5 ]
  • 74
  • [ 4597-87-9 ]
  • [ 6136-66-9 ]
  • [ 13939-06-5 ]
  • [ 1264292-83-2 ]
  • 75
  • [ 6136-66-9 ]
  • [ 6638-79-5 ]
  • [ 13939-06-5 ]
  • [ 931607-27-1 ]
  • [ 1052721-18-2 ]
  • 76
  • [ 6136-66-9 ]
  • [ 1137-41-3 ]
YieldReaction ConditionsOperation in experiment
86% With acetamidine hydrochloride; caesium carbonate; In N,N-dimethyl-formamide; at 130℃; for 20h;Inert atmosphere; Green chemistry; General procedure: A two-necked flask equipped with a magnetic stirring bar was charged with Cs2CO3 (2 or 3 mmol), MCM-41-L-proline-CuI (0.1 mmol), aryl iodide (1.0 mmol), acetamidine hydrochloride (1.2 or 2 mmol) and DMF (3.0 mL) under Ar. The reaction mixture was stirred at 130 or 140 C for 20 h. After being cooled to room temperature, the mixture was diluted with CH2Cl2 (10 mL) and filtered. The catalyst was washed with distilled water (2 × 5 mL) and EtOH (2 × 5 mL) and air dried when reused in the next run. The filtrate was concentrated with the aid of a rotary evaporator and the residue was purified by column chromatography on silica gel using petroleum ether (30-60 C)/ethylacetate (10:1 to 1:1) as eluent to give the desired product 2. All the products 2a-z are known compounds.
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  • [ 6136-66-9 ]
  • [ 112614-96-7 ]
  • [ 1305196-64-8 ]
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  • [ 6136-66-9 ]
  • [ 1137-42-4 ]
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  • [ 90-90-4 ]
  • [ 6136-66-9 ]
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