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[ CAS No. 501-65-5 ] {[proInfo.proName]}

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Chemical Structure| 501-65-5
Chemical Structure| 501-65-5
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Product Citations

Product Citations

Deem, Madeleine C. ; Hein, Jason E. ; DOI: PubMed ID:

Abstract: Online HPLC reaction progress monitoring provides detailed data-rich profiles; however, extracting kinetic information requires UV-visible response factors to determine concentrations from peak areas. If the reaction's overall mass balance is known and some anal. trend for all relevant species can be recorded, it is possible to estimate the absolute response factors of all species using a system of linear equations. We delineate a method using the Microsoft Solver plug-in to convert time course profiles to reagent concentrations without anal. standards

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Product Details of [ 501-65-5 ]

CAS No. :501-65-5 MDL No. :MFCD00004786
Formula : C14H10 Boiling Point : -
Linear Structure Formula :CC(C6H5)2 InChI Key :JRXXLCKWQFKACW-UHFFFAOYSA-N
M.W : 178.23 Pubchem ID :10390
Synonyms :

Calculated chemistry of [ 501-65-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 58.86
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
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) : -3.99 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.85
Log Po/w (XLOGP3) : 4.78
Log Po/w (WLOGP) : 3.17
Log Po/w (MLOGP) : 5.24
Log Po/w (SILICOS-IT) : 3.95
Consensus Log Po/w : 4.0

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.59
Solubility : 0.00457 mg/ml ; 0.0000257 mol/l
Class : Moderately soluble
Log S (Ali) : -4.51
Solubility : 0.00549 mg/ml ; 0.0000308 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.99
Solubility : 0.00181 mg/ml ; 0.0000101 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.25

Safety of [ 501-65-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P301+P312-P302+P352-P304+P340-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 501-65-5 ]

* 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 [ 501-65-5 ]

[ 501-65-5 ] Synthesis Path-Downstream   1~20

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  • [ 32993-05-8 ]
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  • [ 1227476-15-4 ]
  • (η5-C5H5)Ru(phenylazophenyl)(PPh3) [ No CAS ]
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  • [ 19591-17-4 ]
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YieldReaction ConditionsOperation in experiment
Preparation of Cyclopalladated Complex I' Into a mixture of 1d (1.25g, 9.28 mmol) and Pd(OAc) (1.0g, 4.46 mmol) was added toluene (15 mL), and the solution was refluxed under a slow stream of nitrogen for 0.5 h. The precipitate from the solution was quickly filtered and washed with fresh solvent to give greenish yellow I'. Then the filtrate was again refluxed for 1.5 h, and the deposited I' was collected. The total yield of I' was 1.21g, 91 percent based on palladium. The decomposed point is 205-208 oC. Spectral data was consistent with the literature that was reported previously.1; To a suspension of I'(0.08 mmol, 49.6 mg) in DMF (2.0 mL) was added 2a (0.15 mmol, 26.1 mg), 2,2'-bipyridine (0.16 mmol, 25.0 mg) and the mixture was stirred at room temperature for a few min. Then the reaction was heated at 120 oC for 3.5 h. On cooling, the mixture was diluted with H2O, and extracted with ethyl ether. The extract was dried over anhydrous Na2SO4 and concentrated under reduced pressure. The residue was purified by flash chromatography on silica gel with petroleum ether/ethyl acetate as eluent to afford the products 3da and 3da' in 49percent and 22percent yields, respectively. The data for 3da: m.p. 132-133 oC (literature2); 1H NMR (300 MHz, CDCl3): 8.46 (d, J = 8.1 Hz, 1H), 7.56 (d, J = 7.2 Hz, 1H), 7.44-7.20 (m, 12H), 2.0 (s, 3H); 13C NMR (75 MHz, CDCl3): 171.6, 136.7, 135.0, 133.0, 132.9, 131.6, 130.7, 130.0, 129.2, 128.6, 128.2, 126.9, 125.5, 123.8, 123.3, 119.5, 116.2, 27.9; IR (neat): 3054, 2962, 2919, 1695, 1611, 1488, 1444, 1368, 1348, 1303, 1221, 1183, 1155, 1128, 1104, 1075, 1022, 977, 930, 810, 777cm-1; MS (70 eV, EI) m/z (percent): 311, 269 (100), 254, 239, 213, 190, 165, 139, 89, 77, 63; HRMS Calcd for C22H17NO: 311.1310, found: 311.1315. The date for 3da': m.p. 114-116 oC (literature3); 1H NMR (300 MHz, CDCl3): 8.24 (brs, 1H), 7.68 (d, J = 7.8 Hz, 1H), 7.46-7.13 (m, 13H); 13C NMR (100 MHz, CDCl3): 135.9, 135.0, 134.1, 132.7, 130.1, 128.7, 128.6, 128.5, 128.1, 127.7, 126.2, 122.7, 120.4, 119.7, 115.0, 110.9; IR (neat): , 3057, 2963, 2923, 2851, 1601, 1553, 1505, 1485, 1456, 1440, 1424, 1371, 1305, 1329, 1262, 1179, 1155, 1095, 1071, 966, 800 cm-1; MS (70 eV, EI) m/z (percent): 269 (100), 254, 239, 226, 213, 190, 165, 133, 120, 106, 89, 77, 63; HRMS Calcd for C20H15N: 269.1204, found: 269.1201.
  • 11
  • [ 62-53-3 ]
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  • [ 3469-20-3 ]
YieldReaction ConditionsOperation in experiment
92% With sodium iodide dihydrate; rhodium contaminated with carbon; sodium carbonate; In N,N-dimethyl-formamide; at 135℃; for 36h;Schlenk technique; 1) In a pre-dried 50mL Schlenk reaction tube with a magneton, 0.3 mmol of aniline, 0.9 mmol of alkyne, 0.03 mmol of rhodium on carbon, 0.3 mmol of sodium carbonate,0.15mmol sodium iodide dihydrate were added and mixed evenly, 2) After adding 1.0 mL of dimethylformamide, the reaction tube was placed in a preheated 135 °C oil bath and the reaction was blocked for 36 hours; 3) Water and ethyl acetate were added to separate the organic phase, the solvent was removed on a rotary evaporator and passed through a column of silica gel to give the target product as a white solid.
84% With Cp*Rh(H2O)3(OTf)2; oxygen; acetic anhydride; In pentan-1-ol; at 100℃; for 24h; The aniline 1a (55. 0muL, 0 . 6mmol), 1, 2-diphenyl 2a (71.3 mg, 0 . 4mmol), Cp*Rh (H2O)3(OTf)2(11.8 mg, 5mol percent), acetic anhydride (59. 0muL, 0 . 6mmol), adding 2.0 ml in tertiary amyl alcohol , oxygen (1atm), 100oC reaction 24 hours after stop the reaction, add NaOH (48 mg, 1 . 2mmol) and methanol 2 ml after stirring one hour, column chromatography get the pure product 2,3-diphenyl indole 3aa. The product is white solid, yield 70percent.
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  • [ 5369-19-7 ]
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  • [ 1594135-25-7 ]
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  • [ 62830-55-1 ]
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  • [ 405924-38-1 ]
  • 15
  • [ 5926-51-2 ]
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  • C17H11BrO2 [ No CAS ]
  • 16
  • [ 13438-50-1 ]
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  • 1,2-diphenylcyclopenta[cd]fluoranthene [ No CAS ]
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  • [ 13438-50-1 ]
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  • 13H-indeno[1,2-b]fluoranthene [ No CAS ]
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  • [ 456-14-4 ]
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  • 6-fluoro-3,4-diphenylisoquinolin-1-amine [ No CAS ]
  • 19
  • [ 1173707-01-1 ]
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  • 1-(6-fluoro-2,3-diphenyl-1H-indol-1-yl)ethanone [ No CAS ]
  • 20
  • [ 20197-92-6 ]
  • [ 501-65-5 ]
  • 8-amino-5,6-dimethoxy-3,4-diphenyl-1H-isochromen-1-one [ No CAS ]
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