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[ CAS No. 534-85-0 ] {[proInfo.proName]}

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Chemical Structure| 534-85-0
Chemical Structure| 534-85-0
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Product Details of [ 534-85-0 ]

CAS No. :534-85-0 MDL No. :MFCD00007685
Formula : C12H12N2 Boiling Point : -
Linear Structure Formula :C6H4(NH2)(NHC6H5) InChI Key :NFCPRRWCTNLGSN-UHFFFAOYSA-N
M.W : 184.24 Pubchem ID :68297
Synonyms :
Chemical Name :N1-Phenylbenzene-1,2-diamine

Calculated chemistry of [ 534-85-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 0.0
Num. H-bond donors : 2.0
Molar Refractivity : 60.39
TPSA : 38.05 ?2

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) : -5.45 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.94
Log Po/w (XLOGP3) : 2.78
Log Po/w (WLOGP) : 3.02
Log Po/w (MLOGP) : 2.68
Log Po/w (SILICOS-IT) : 2.02
Consensus Log Po/w : 2.49

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.24
Solubility : 0.107 mg/ml ; 0.000581 mol/l
Class : Soluble
Log S (Ali) : -3.24
Solubility : 0.107 mg/ml ; 0.000582 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.61
Solubility : 0.00455 mg/ml ; 0.0000247 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.01

Safety of [ 534-85-0 ]

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:

Application In Synthesis of [ 534-85-0 ]

* 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 [ 534-85-0 ]

[ 534-85-0 ] Synthesis Path-Downstream   1~14

  • 1
  • [ 25007-54-9 ]
  • [ 534-85-0 ]
  • [ 22004-71-3 ]
  • 2
  • [ 1122-91-4 ]
  • [ 534-85-0 ]
  • [ 2620-76-0 ]
YieldReaction ConditionsOperation in experiment
92% With sodium hydrogensulfite; In N,N-dimethyl-formamide; for 1h; A solution of Ν-(4-phenyl)benzene-1,2-diamine (3.68 g, 20 mmol), 4-bromobenzaldehyde (3.70 g, 20 mmol) and sodium bisulfite (2.04 g, 10mmol) was dissolved in DMF (80 mL) and stirred in air for 1 h. After the completion of the reaction, the reaction solution was poured into water to precipitate the product. After standing for some time, the product was filtered and washed with a small amount of methanol. Finally, the crude product was purified by silica gel column chromatography using a mixture of n-hexane and ethyl acetate (1: 5) as eluent to give a white powdery solid product. Yield: 6.40 g, 92%.
89% With sodium hydrogensulfite; In N,N-dimethyl-formamide; for 1h;Reflux; willN- (4-phenyl) benzene-1,2-diamine(3.68 g, 20 mmol),4-bromobenzaldehyde (3.70 g, 20 mmol) and sodium bisulfite (2.04 g, 10 mmol)Of the mixture was dissolved in DMF (80 mL)Mix in air for 1 h.Point plate test After the end of the reaction cooled to room temperature,The reaction solution was poured into water,Precipitation products.After standing for some time,Filter out the product,Wash with a small amount of methanol.At last,The crude product was mixed with n-hexane and ethyl acetate (1: 3)As a eluent by silica gel column chromatography to obtain a white powder solid product.Yield: 6.18 g, 89%.
80% With sodium metabisulfite; In N,N-dimethyl-formamide; at 90℃; for 5h;Inert atmosphere; Amixture of 1-N-phenylbenzene-1,2-diamine (3.29 g, 17.86 mmol), pbromobenzaldehyde(3.30 g, 17.84 mmol) and Na2S2O5 (7.21 g, 37.93mmol) was dissolved in DMF (50 mL), and heated at 90 C under a nitrogenatmosphere for 5 h. After cooling to room temperature, themixture was poured into the distilled water (200 mL) and then extractedwith dichloromethane (3 × 100 mL). The organic phase was dried overanhydrous Na2SO4 and concentrated in vacuum. The crude product waspurified by silica gel column chromatography with dichloromethane toobtain a white solid (5.0 g, 80%). 1H NMR (500 MHz, DMSO-d6, , ppm):7.80 (d, J = 7.9 Hz, 1H), 7.60-7.54 (m, 5H), 7.46-7.42 (m, 4H),7.34-7.26 (m, 2H), 7.19 (d, J = 8.0 Hz, 1H). 13C NMR (126 MHz, CDCl3,, ppm): 151.2, 142.9, 137.3, 136.8, 131.6, 130.9, 130.1, 128.9, 128.8,127.4, 124.1, 123.6, 123.2, 119.9, 110.5
60% In benzene; at 180℃; for 6h; 4-bromo-benzaldehyde (8.3g, 45mmol) was dispersed in the benzene in 10ml of N-phenyl-1,2-phenylenediamine (N-phenyl-1,2-phenylenediamine, 8.3g, 45mmol ), which was heated at 180 C for 6 hours. After cooling to room temperature, and then removed by distillation under reduced pressure to nitrobenzene, the resulting solid was filtered and dried in vacuo, washed with ethyl ether to obtain a compound A.
57.71% With toluene-4-sulfonic acid; In toluene; for 16h;Heating / reflux; Synthesis of 2-(4-bromophenyl)-1-phenyl-1H-benzo[d]imidazoleN-Phenyl-o-phenylenediamine 13.27 g (72 mmole), 4-bromobenzaldehyde 16 g (87 mmole), and 2.8 g of PTSA (14 mmole) was stirred in 150 ml of Toluene, the reaction mixture was then heated to reflux for 16 hours, after cooling, the reaction mixture was extracted with water, and then the organic layer was evaporated to dry, the residue was then recrystallized with acetone to get 14.51 g of product (yield=57.71%).
49% In acetic acid; for 12h;Reflux; Acetic acid (20 mL) was added to a flask containing N-phenyl-o-phenylenediamine (1.50 g, 8.14 mmol) and 4-bromobenzaldehyde (1.66 g, 8.96 mmol). After the mixture was refluxed for 12 h, distilled water was added and the organic layer was extracted with dichloromethane. The organic layer was washed with sodium bicarbonate and brine and dried using anhydrous sodium sulfate. The filtrate was concentrated in vacuo to give a crude mixture, which was then subjected to column chromatography on silica gel using ethyl acetate and hexane (v/v 1:20) as the eluent. Analytically pure 2-(4-bromophenyl)-1-phenyl-1H-benz[d]imidazole was isolated as a white solid (1.39 g, 49%). 1H NMR (400 MHz, CDCl3) δ 7.87 (d, J = 8.4 Hz, 1H), 7.53-7.42 (m, 7 H), 7.35-7.21 (m, 5H). 13C NMR (CDCl3, 100 MHz) δ 151.21, 142.90, 137.25, 136.75, 131.55, 130.84, 130.01, 128.90, 128.77, 127.37, 124.04, 123.58, 123.15, 119.90, 110.48. MALDI-TOF MS: calcd for C19H13BrN2 348.03, found 349.20.
35% With Oxone; In N,N-dimethyl-formamide; at 20 - 40℃;Inert atmosphere; c) 2-(4-Bromophenyl)-1-phenyl-1H-benzimidazole N-Phenyl-o-phenylenediamine (50 g, 0.27 mol) is dissolved in anhydrous DMF (400 ml) under N2, and 4-bromobenzaldehyde (45.5 g, 0.25 mol) is added dropwise. The reaction mixture is warmed to 40 C., and Oxone (potassium hydrogen monopersulfate, 98.1 g, 0.16 mol) is added in portions. After the mixture has been stirred at room temperature for 120 min., 1 l of water is added. The precipitated product is filtered off, washed with water and dried in vacuo. Recrystallisation from acetonitrile gives a cream-coloured solid (31 g, 35%).
23.6% With acetic acid; at 140℃;Inert atmosphere; 2.1Weigh 7.36 g of 4-bromobenzaldehyde and 7.3 g of o-aminodiphenylamine in 200 mL of acetic acid.After charging and discharging nitrogen for 3 times, the temperature was set to 140 C to start the reaction;2.2After the reaction, the temperature was lowered to room temperature, and a large amount of gray solid was precipitated after pouring into water, and filtered.After the filter cake was added with 5 g of silica gel, the column was passed to obtain 3.2 g of a white solid powder, the yield was 23.6%, HPLC 99.7%;
With Oxone; In N,N-dimethyl-formamide; for 12h;Heating / reflux; [Exemplary embodiment 2] Synthesis of compound 3 Compound 3 <n="67"/>[Reaction formula 2]OxoneDMF, reflux 12hr 4-bromobenzaldehyde (5g, 27mmol), Nl-phenylbenzene- 1,2-diamine (5.47g, 29.7mmol) and oxone (18.25g,29.7mmol) were put into a reactor, melted by DMF of 80ml and agitated for 10 hours at 120C to thereby synthesize2- (4-bromophenyl) -1-phenyl-lH-benzo [d] imidazole. The synthesized 2- (4-bromophenyl) -1-phenyl-lH- benzo [d] imidazole (β.98g, 20mmol) was melted by THF of50ml, gradually added with 2Mn-BuLi (11ml, 22mmol) at -78 C and agitated for one hour at low temperatures. The mixture was added with (Z) -3- (5-bromothiophene-2-yl) -2- cyanoacrylic acid (5.1βg, 20mmol) at -78C, agitated for one hour at low temperatures and then additionally agitated for 30 minutes at 0C to complete the reaction. <n="68"/>After extracting an organic layer from the mixture with dichloromethane and distilled water, the solvent was removed through a distiller, the organic layer was recrystallized by n-hexane, and dried and purified after filtering sediment (yield 48%) .1H NMR(CDCl3) : 11.0 (s, IH), 8.16 (s, IH), 7.70 (m, 3H), 7.54 (dd, 3JHH = 8Hz, 4H), 7.3 (s, IH), 7.26 (m, 7H) .

  • 3
  • [ 586-75-4 ]
  • [ 534-85-0 ]
  • [ 2620-76-0 ]
YieldReaction ConditionsOperation in experiment
94% Compound 1 (Ge, Z.; Hayakawa, T.; Ando, S.; Ueda, M.; Akiike, T.; Miyamoto, H.; Kajita, T.; Kakimoto, M. Chem. Mater. 2008, 20(7), 2532-2537) was prepared as follows: to a chilled (ca. 0 C.), stirring solution of N-phenyl-o-phenylene-1,2-diamine (21.41 g, 116.2 mmol) in anhydrous dichloromethane (CH2Cl2) (575 mL) was added 4-bromobenzoyl chloride (25.00 g, 113.9 mmol) portion-wise, followed by dropwise addition of triethylamine (Et3N) (31.8 mL). The reaction was allowed to warm to room temperature and stirring continued until TLC (SiO2, 4:1 hexanes-ethyl acetate) indicated consumption of the starting material. Upon completion, the reaction was washed with water and brine, dried over MgSO4, filtered and concentrated in vacuo. The resulting crude was then dissolved in anhydrous 1,4-dioxane (500 mL) and heated to about 80 C. Upon completely dissolving, phosphorus oxychloride (31.2 mL, 335 mmol) was added to the solution slowly via syringe and the reaction then maintained at about 115 C. Upon completion (ca. 1 h), the solution was cooled to room temperature (RT) and poured over CH2Cl2 (ca. 3 L) and washed with brine. The organics were then dried over MgSO4, filtered and concentrated in vacuo. Purification of the crude product by recrystallization from CH2Cl2 and hexanes provided Compound 1 (37.5 g, 94%) as an off-white solid: confirmed by LCMS (APCI): calculated for C19H13BrN2 (M+): 349; Found: 349.
81.6% In 1-methyl-pyrrolidin-2-one; at 160℃;Inert atmosphere; Weigh 10.95g p-bromobenzoyl chloride,9.15g o-aminodiphenylamine dissolved in 200ML of NMP,After filling and releasing nitrogen 3 times,Set the temperature to 160,Start the reaction; after the reaction,Cool down to room temperature,A large amount of gray solid precipitated after being poured into water,filter,The filter cake was slurried with methanol to obtain 14.2g of brown-gray solid powder,The yield was 81.6% and HPLC was 98.9%.
  • 4
  • [ 1072960-66-7 ]
  • [ 534-85-0 ]
  • (4-(1-phenyl-1H-benzo[d]imidazol-2-yl)phenyl)boronic acid MIDA ester [ No CAS ]
  • 6
  • [ 5555-00-0 ]
  • [ 534-85-0 ]
  • 2-methyl-N-(2-(phenylamino)phenyl)furan-3-carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
With triethylamine; In dichloromethane; at 20℃; for 3.5h;Cooling with ice; 2-aminodiphenylamine 20mmol was placed in a three-necked flask. To this was added 25mL of anhydrous dichloromethane and 5mL triethylamine. it was then placed in an ice bath under stirring. <strong>[5555-00-0]2-methyl-3-furoyl chloride</strong> was slowly added dropwise with a constant pressure funnel for 30min. It was then naturally warmed to room temperature. For 3h completion of the reaction. Resulting salt was removed by suction. The combined organic phases were washed with saturated NaHCO3 solution 3 times respectively and washed with water three times. Liquid was separated. Dried over anhydrous Na2SO4. The solvent was removed by rotary evaporation to give crude oily liquid. At atmospheric pressure silica gel column (Eluent: petroleum ether: ethyl acetate = 50: 1 (V / V)) to give Compound 1.
With triethylamine; In dichloromethane; at 20℃; for 2h; To a solution of compounds 4a-j (0.02 mol) in triethylamine (5 mL) and dichloromethane (15 mL)in an ice bath, freshly prepared 3-furoyl chloride was added dropwise and theresulting mixture was stirred at room temperature for 2 hours. The mixture wasthen filtered, successively washed with aqueous sodium hydroxide (5%, 3 x 15mL) and water (2 x 15 mL). The organic phase wasthen dried over anhydrous sodium sulfate, filtered and evaporated in vacuo to remove dichloromethane.Finally, the residue was purified by column chromatography to yield the finaltarget compounds 5a-j.4 2-methyl-N-(2-(phenylamino)phenyl)furan-3-carboxamide(5a).Yield, 62.8 %; white solid; mp, 133.8-134.6 ; 1HNMR (400 MHz, DMSO) delta 9.25 (s, 1H), 7.60 - 7.52 (m, 2H), 7.44 (s, 1H), 7.30 (dd, J =8.1, 1.1 Hz, 1H), 7.20 (d, J = 7.5 Hz, 1H), 7.19 - 7.12 (m, 2H), 7.04 -6.97 (m, 1H), 6.91 (s, 1H), 6.89 (s, 1H), 6.87 (d, J = 1.7 Hz, 1H), 6.79(t, J = 7.3 Hz, 1H), 2.53 (d, J = 3.3 Hz, 3H). 13C NMR(400 MHz, DMSO): delta 161.70, 156.40, 143.87, 140.53, 136.28, 128.89, 125.75, 125.54, 121.53,120.01, 119.19, 116.05, 109.23, 13.05. ESI MS: m / z 314.98 [M + Na]+.
  • 7
  • [ 586-75-4 ]
  • [ 534-85-0 ]
  • [ 952514-79-3 ]
  • 8
  • [ 99-14-9 ]
  • [ 534-85-0 ]
  • [ 2622-60-8 ]
YieldReaction ConditionsOperation in experiment
49.8 g In a three-necked flask equipped with a water separator, a thermometer, a condenser, and a stirring device, 30 g of refined waste oil, 43.5 g of N-phenyl o-phenylenediamine, and 80 ml of xylene were added, and nitrogen was introduced, and the mixture was slowly heated to reflux at 140C. 6.5h, 190 ~ 200mmHg, vacuum distillation 2.5 ~ 3h, then under 20 ~ 25mmHg, vacuum distillation 1 ~ 2h, until no liquid outflow After cooling, add 120ml of 10% NaCl aqueous solution to the mixture and mix well, heat the mixture to 80C and insulate1h, cooling, standing for 1.5h, separating the upper oily substance with a separatory funnel, washing twice with water, separating the aqueous layer, and drying the oil phase in vacuum Dry to give an oil-soluble fat-based N-phenyl benzimidazolide cream solid corrosion inhibitor weighing 49.8 g.
  • 9
  • [ 155601-65-3 ]
  • [ 534-85-0 ]
  • 2-(2,6-difluoropyridin-3-yl)-1-phenyl-1H-benzo[d]-imidazole [ No CAS ]
  • 10
  • [ 878207-28-4 ]
  • [ 534-85-0 ]
  • C20H16F2N2O2 [ No CAS ]
  • 11
  • [ 878207-28-4 ]
  • [ 534-85-0 ]
  • C19H14F2N2O2 [ No CAS ]
  • 12
  • [ 117873-72-0 ]
  • [ 534-85-0 ]
  • N1,N1’-(4-methoxypyridine-2,6-diyl)bis(N2-phenylbenzene-1,2-diamine) [ No CAS ]
  • 13
  • [ 31191-08-9 ]
  • [ 534-85-0 ]
  • C18H13N3O [ No CAS ]
YieldReaction ConditionsOperation in experiment
82% With sodium thiosulfate; In water; N,N-dimethyl-formamide; at 90℃;Cooling with ice; Phenyl o-phenylenediamine (5.24 g, 48 mmol) p-hydroxypyridinecarboxaldehyde (4.37 g, 40 mmol) was dissolved in DMF, respectively, and an aqueous solution of sodium thiosulfate (7.92 g, 40 mmol) was added in an ice bath, and heated to 90 C in an oil bath. The reaction was overnight. The reaction is over and will be reversedThe product was poured into water to give the product A4 in a yield of 82%.
  • 14
  • [ 2631-77-8 ]
  • [ 534-85-0 ]
  • C19H14I2N2O [ No CAS ]
YieldReaction ConditionsOperation in experiment
85% With acetic acid; In ethanol; at 50℃; for 3h; A swirling ethanolic solution (20 mL) of N-phenyl-o-phenylenediamine(0.1 mol, 0.368 g) was added dropwise to an ethanolic solution(20 mL) containing <strong>[2631-77-8]3,5-diiodosalicylaldehyde</strong> (0.1 mol, 0.42 g). Theresulting dark brown solution in which 3 drops of acetic acid were addedwas refluxed for three hours at 50 C. After the completion of reaction,dark red coloured polycrystals were formed, which was filtered andwashed with hot ethanol. The synthetic route for the preparation of thechemosensor ISNP is depicted as shown in Scheme 1.Chemosensor ISNP: Yield: 85%, Colour: Dark red, m.p: 160 C; ESIMS(m/z) (Fig. S1): 540; Anal. Calc. (%) for C19H14I2N2O: C, 42.25; H,2.61; N, 5.19; Found (%):C, 42.20; H, 2.55; N, 5.15; 1H NMR (CDCl3)(Fig. S2): 14.07 (s, 1H), 8.11 (s, 1H), 8.48 (s, 1H), 6.1 (s, 2H), 7.0 (d,4H), 7.3 (t, 5H); FT-IR (KBr, cm 1) (Fig. S3): 1610 (-CH = N-), 590(bend, -NH), 3310 (stretch, -NH), 3540 (stretch-OH), 1340 (bend-OH),1217 (stretch, -CO), 3048 (stretch-CH), 743 (bend-CH), 558 (C-I).UV-vis (THF, max/nm (/M 1cm 1)) (Fig. S4): 245 (65519), 290(54657), 360 (18458) and 415 (19046) [28,29].
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; ;