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[ CAS No. 151169-74-3 ] {[proInfo.proName]}

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Chemical Structure| 151169-74-3
Chemical Structure| 151169-74-3
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Quality Control of [ 151169-74-3 ]

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Product Details of [ 151169-74-3 ]

CAS No. :151169-74-3 MDL No. :MFCD01075703
Formula : C6H5BCl2O2 Boiling Point : -
Linear Structure Formula :Cl2C6H3B(OH)2 InChI Key :TYIKXPOMOYDGCS-UHFFFAOYSA-N
M.W : 190.82 Pubchem ID :2734661
Synonyms :

Calculated chemistry of [ 151169-74-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 46.29
TPSA : 40.46 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.08
Log Po/w (WLOGP) : 0.67
Log Po/w (MLOGP) : 1.48
Log Po/w (SILICOS-IT) : 0.57
Consensus Log Po/w : 0.96

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.67
Solubility : 0.407 mg/ml ; 0.00213 mol/l
Class : Soluble
Log S (Ali) : -2.56
Solubility : 0.526 mg/ml ; 0.00276 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.52
Solubility : 0.572 mg/ml ; 0.003 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.97

Safety of [ 151169-74-3 ]

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 [ 151169-74-3 ]

* 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 [ 151169-74-3 ]

[ 151169-74-3 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 10168-58-8 ]
  • [ 151169-74-3 ]
  • [ 847406-09-1 ]
YieldReaction ConditionsOperation in experiment
36% With potassium carbonate;tetrakis(triphenylphosphine) palladium(0); In 1,2-dimethoxyethane; at 90℃; for 48h; To a stirred solution of 4-BROMO-3-METHYL- pyridine N-oxide (0.985 G, 5.2 mmol) (prepared from 4-bromo-3-methyl-pyridine in the same manner as in Example 1B) and 2,3-dichloro PHENYLBORONIC acid (1-. 0 G, 5.2 mmol) in DME (5.8 mL) was added potassium carbonate (0.869 g, 6.3 mmol). The mixture was de- gassed by bubbling nitrogen with a syringe for 5 min through the mixture, followed by addition of Pd- (PPH3) 4 (0.606 g, 0.52 mmol). A reflux condenser was attached to the flask and the mixture heated to 90C for 48 h. The mixture was cooled to ambient temper- ature and partitioned between ethyl acetate and brine. The organic layer was washed with brine (3X20 ML) and dried over sodium sulfate, filtered, and concentrated in vacuo. The resulting oil was purified by flash chromatography on silica gel elut- ing with 4% 7 N methanolic ammonia/DCM to provide the title compound (0.483 g, 5.24 mmol, 36% yield) as a white SOLID. 1H NMR (CDC13, 400 MHz) 5-8. 18 (s, 1H), 8. 14 (m, 1H), 7.57 (m, 1H), 7.33 (t, J=8 Hz, 1H), 7.15 (m, 1H), 7. 08 (d, J=6., 64 Hz, 1H, 2. 10 (s, 3H).
  • 2
  • [ 847406-13-7 ]
  • [ 151169-74-3 ]
  • [ 847406-17-1 ]
YieldReaction ConditionsOperation in experiment
30.5% With caesium carbonate;tetrakis(triphenylphosphine) palladium(0); In toluene; at 85℃; for 18h; To a stirred solution of 7A (0.800 g, 2.55 mmol) in 10 mL toluene was added 2, 3-dichlorophenyl boronic acid (0.975 g, 5.11 mmol) and cesium car- bonate (1. 33 g, 5.62 mmol). The mixture was de- gassed with nitrogen for 10 MIN, THEN E>D (PPh3) 4 (0. 148 g, 0. 128 mmol) was added. The mixture was heated to 85C for 18 h then cooled to ambient tem- perature. The crude product was partitioned between toluene and brine. The organic layer was washed (2 X 30 ML) with brine and concentrated in vacuo. The resulting oil was purified by flash chromatography on silica gel eluting with 2: 1 EtOAc/Hexane to pro- vide the title compound (0.295 g, 30. 5%) as a light oil which solidified upon standing to a white solid. 1H NMR (CDC13 400 MHz) 5 8.33 (d, J=2. 73 Hz, 1H), 8. 1 (d, J=1.56 Hz, 1H)., 7.51 (dd, J=1.95, 7.80 Hz, 1H), 7.27 (t, J=3.9 Hz, 1H), 7.23 (m, 2H), 4.2 (q, J=7. 02,14. 04 Hz, 2H), 3.71 (m, 2H), 2.91 (m, 2H), 2.49 (m, 1H), 2.05 (m, 2H), 1.9 (m, 2H), 1.28 (t, J=7.41 Hz, 3H).
  • 3
  • [ 3510-66-5 ]
  • [ 151169-74-3 ]
  • [ 847406-05-7 ]
YieldReaction ConditionsOperation in experiment
27% With potassium carbonate;tetrakis(triphenylphosphine) palladium(0); In 1,2-dimethoxyethane; at 90℃; for 48h; To a stirred solution of 2-bromo-5-methyl- pyridine (1.00 g, 5.81 mmol) and 2,3-dichloro phen- ylboronic acid (1.33 g, 6. 98 mmol) in DME (5.8 ML) was added potassium carbonate (1.21 g, 8.7 mmol). The mixture was degassed by bubbling nitrogen with a syringe for 5 min through the mixture, followed by addition of Pd (PPH3) 4 (0.672 g, 0.58 MMOL). A reflux condenser was attached to the flask and the mixture heated to 90C FOR 48 h. The mixture was cooled to ambient temperature and partitioned between. ethyl acetate and brine. The organic phase was washed with brine (3X20 mL) and dried over sodium sulfate, filtered, and concentrated IN VACUO. The resulting oil was purified by flash chromatography on silica gel ELUTING WITH 1 : 1 ethyl acetate: hexane to provide the title compound' (0. 380 g, 5. 81. MMOL, 27% yield) as A light yellow oil which ch solidified upon standing to an off with solid. 1H NMR (CDCl3, 400 MHz) 5 8. 54 (M, 1H), 7. 58 (m, 1H), 7.5 (s, 2H), 7.44 (DD, J=1.56, 7.42 Hz, 1H), 7.43 (m, 1H), 7. 27 (t, J=7.81 Hz, 1H), 2. 40 (s, 3H).
  • 4
  • [ 17973-86-3 ]
  • [ 151169-74-3 ]
  • 3-bromo-6-(2,3-dichlorophenyl)pyridazine [ No CAS ]
YieldReaction ConditionsOperation in experiment
With sodium carbonate;tetrakis(triphenylphosphine) palladium(0); In monoethylene glycol diethyl ether; water; at 80℃; for 17h; Intermediate 2: 3-Bromo-6-(2,3-dichlorophenyl)pyridazine.To a suspension of 3,6-dibromopyridazine (5g, 21mmol) in ethylene glycol dimethyl ether (100ml) was added 2,3-dichlorophenyl boronic acid (4.03g, 21mmol), tetrakis(triphenylphosphine)palladium(0) (1.2g, 1.05mmol) and sodium carbonate (2N, aqueous) (50ml), the mixture was then heated to 800C for 17 hours whilst under argon. The dark crude reaction mixture was then evaporated to dryness. The residue was partitioned between water (200ml) and dichloromethane (300ml). The aqueous layer was separated and further extracted with dichloromethane (200ml). The combined dichloromethane layers were evaporated and the residue was purified by chromatography (90g of silica) eluting with 75% dichloromethane/ petroleum ether 40:60. The title compound was obtained as a pink coloured solid (680mg). 1H-NMR (CDCl3) ? 7.38 (IH, X, J= 8), 7.58-7.63 (2H, m), 7.70-7.76 (2H, m) LC/MS m/z [MH+] 305 consistent with molecular formula C10H581Br35Cl2N2
With sodium carbonate;tetrakis(triphenylphosphine) palladium(0); In 1,2-dimethoxyethane; water; at 80℃; for 17h; To a suspension of 3,6-dibromopyridazine (5g, 21mmol) in ethylene glycol dimethyl ether (100ml) was added 2,3-dichlorophenyl boronic acid (4.03g, 21mmol), tetrakis(triphenylphosphine)palladium(0) (1.2g, 1.05mmol) and sodium carbonate (2N, aqueous) (50ml), the mixture was then heated to 800C for 17 hours whilst under argon. The dark crude <n="169"/>reaction mixture was then evaporated to dryness. The residue was partitioned between water (200ml) and dichloromethane (300ml). The aqueous layer was separated and further extracted with dichloromethane (200ml). The combined dichloromethane layers were evaporated and the residue was purified by chromatography (9Og of silica) eluting with 75% dichloromethane/ petroleum ether 40:60. The title compound was obtained as a pink coloured solid (680mg). 1H-NMR (CDCl3) δ 7.38 (IH, t, /= 8), 7.58-7.63 (2H, m), 7.70-7.76 (2H, m) LC/MS m/z [MH+] 305 consistent with molecular formula Ci0H581Br35Cl2N2
  • 5
  • [ 135034-10-5 ]
  • [ 151169-74-3 ]
  • [ 927673-83-4 ]
YieldReaction ConditionsOperation in experiment
With potassium fluoride; triphenylphosphonium tetrafluoroborate;tris(dibenzylideneacetone)dipalladium(0) chloroform complex; at 100℃; for 1h; Intermediate 5: 3-Chloro-6-(2,3-dichlorophenyl)pyridazine.To a suspension of intermediate 4 (3.2g, 13.2mmol) in 1,4-dioxane (40ml) was added 2,3- dichlorophenyl boronic acid (2.5g, 13.2mmol), tris(dibenzylideneacetone)-di-palladium(0)- chloroform adduct (725mg, 0.79mmol), potassium fluoride (2.5g, 43.5mmol) and tri-tert- butylphosphine-tetra-fluoroborate (458mg, 1.58mmol), the mixture was then heated to 1000C for 1 hour whilst under argon. The dark crude reaction mixture was then evaporated to dryness. The solid was suspended in ethyl acetate (50ml) and poured through cellite and again evaporated to dryness. The sample was then purified by chromatography (9Og of silica) eluting with 10% ethyl acetate/ petroleum ether 40:60. The title compound was obtained as a white solid (2.2g). 1H-NMR (CDCl3) ? 7.38 (IH, t, J= 8), 7.59-7.63 (3H, m), 7.83 (IH, d, J= 9) LC/MS m/z [MH+] 259 consistent with molecular formula C10H535Cl3N2
With potassium fluoride; tri-tert-butylphosphine-tetrafluoroborate;tris(dibenzylideneacetone)dipalladium(0) chloroform complex; In 1,4-dioxane; at 100℃; for 1h; To a suspension of intermediate 4 (3.2g, 13.2mmol) in 1,4-dioxane (40ml) was added 2,3- dichlorophenyl boronic acid (2.5g, 13.2mmol), tris(dibenzyrideneacetone)-di-palladium(0)- chloroform adduct (725mg, 0.79mmol), potassium fluoride (2.5g, 43.5mmol) and tri-tert- butylphosphine-tetra-fluoroborate (458mg, 1.58mmol), the mixture was then heated to 1000C for 1 hour whilst under argon. The dark crude reaction mixture was then evaporated to dryness. The solid was suspended in ethyl acetate (50ml) and poured through cellite and again evaporated to dryness. The sample was then purified by chromatography (9Og of silica) eluting with 10% ethyl acetate/ petroleum ether 40:60. The title compound was obtained as a white solid (2.2g). 1H-NMR (CDCl3) δ 7.38 (IH, t, J= 8), 7.59-7.63 (3H, m), 7.83 (IH, d, J= 9) LC/MS m/z [MH+] 259 consistent with molecular formula Ci0H535Cl3N2
  • 6
  • [ 21075-83-2 ]
  • [ 151169-74-3 ]
  • N'-(2,3-dichloro-phenyl)-N-methyl-hydrazinecarboxylic acid tert-butyl ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
39% With triethylamine;copper diacetate; In 1,2-dichloro-ethane; at 50℃; for 3h; Step 1: N'-(2,3-Dichloro-phenyl)-N-methyl-hydrazinecarboxylic acid tert-butyl ester A mixture of N-methyl-hydrazinecarboxylic acid tert-butyl ester (Intermediate 1; 1.00 g, 6.8 mmol), 2,3-dichlorophenylboronic acid (Lancaster; 1.29 g, 6.8 mmol), copper(II) acetate (1.24 g, 6.8 mmol) and triethylamine (960 μL, 6.8 mmol) in 1,2-dichloroethane (15 mL) was heated in an oil bath at 50 C. for 3 h. The mixture was allowed to cool, and it was then adsorbed onto silica gel and purified by chromatography using an ISCO 40 g column, eluding with 10% ethyl acetate/hexanes, to give N'-(2,3-dichloro-phenyl)-N-methyl-hydrazinecarboxylic acid tert-butyl ester (775 mg, 39%) as a solid.
  • 7
  • 4-(6-bromopyridazin-3-yl)morpholine [ No CAS ]
  • [ 151169-74-3 ]
  • 4-[6-(2,3-dichlorophenyl)-3-pyridazinyl]morpholine [ No CAS ]
YieldReaction ConditionsOperation in experiment
With sodium carbonate;tetrakis(triphenylphosphine) palladium(0); In monoethylene glycol diethyl ether; water; at 80℃; for 16h; Example 15: 4-[6-(2,3-Dichlorophenyl)-3-pyridazinyl]morpholine hydrochloride salt.To a suspension of intermediate 8 (500mg, 2.04mmol) in ethylene glycol dimethyl ether (10ml) was added 2,3-dichlorophenyl-boronic acid (428mg, 2.24mmol), tetrakis(triphenylphosphine)palladium(0) (120mg, 1 lOmu&;mol) and sodium carbonate (2N, aqueous) (5ml), the mixture was then heated to 800C for 16 hours whilst under argon. The dark crude reaction mixture was then evaporated to dryness. The residue was partitioned between water (200ml) and dichloromethane (300ml). The aqueous layer was separated and further extracted with dichloromethane (200ml). The combined dichloromethane layers were dried (Na2SO4), filtered and evaporated. The residue was purified by chromatography (50g of silica) eluting with (30%) ethyl acetate/ petroleum ether 40:60 to give the free base of the title compound as an off white solid 1H- NMR (CDCl3.) ? 3.70-3.73 (4H, m), 3.87-3.89 (4H, m), 6.95 (IH, d, J= 9), 7.32 (IH, t, J= 8), 7.52- 7.54 (IH, m), 7.60-7.65 (2H, m). The sample was dissolved in 1,4-dioxane (5ml) and treated with hydrogen chloride (IM) solution in diethyl ether (ImI) which was then frozen and dried using freeze drying apparatus to obtain the title compound as an off white solid (160mg). LC retention time 2.47 mins, MS m/z 310 consistent with [MH+] for molecular formula C14H1335Cl2N3O
With sodium carbonate;tetrakis(triphenylphosphine) palladium(0); In 1,2-dimethoxyethane; water; at 80℃; for 16h; To a suspension of intermediate 47 (500mg, 2.04mmol) in ethylene glycol dimethyl ether (10ml) was added 2,3-dichlorophenyl-boronic acid (428mg, 2.24mmol), tetrakis(triphenylphosphine)palladium(0) (120mg, l lOμmol) and sodium carbonate (2N, aqueous) (5ml), the mixture was then heated to 800C for 16 hours whilst under argon. The dark crude reaction mixture was then evaporated to dryness. The residue was partitioned between water (200ml) and dichloromethane (300ml). The aqueous layer was separated and further extracted with dichloromethane (200ml). The combined dichloromethane layers were dried (Na2SC>4), filtered and evaporated. The residue was purified by chromatography (5Og of silica) eluting with (30%) ethyl acetate/ petroleum ether 40:60 to give the free base of the title compound as an off white solid 1H- NMR (CDCl3) δ 3.70-3.73 (4H, m), 3.87-3.89 (4H, m), 6.95 (IH, d, J = 9), 7.32 (IH, t, J = 8), 7.52- 7.54 (IH, m), 7.60-7.65 (2H, m). The sample was dissolved in 1,4-dioxane (5ml) and treated with hydrogen chloride (IM) solution in diethyl ether (ImI) which was then frozen and dried using freeze drying apparatus to obtain the title compound as an off white solid (160mg). LC retention time 2.47 mins, MS m/z 310 consistent with [MH+] for molecular formula C14H1335Cl2N3O
  • 8
  • [ 54903-86-5 ]
  • [ 151169-74-3 ]
  • [ 1079402-04-2 ]
YieldReaction ConditionsOperation in experiment
35% With potassium carbonate;tetrakis(triphenylphosphine) palladium(0); In 1,4-dioxane; water; at 80℃; for 36h; To a suspension of 3-bromopyridine-2,6-diamine (0.376 g, 2.00 mmol) in 1 ,4-dioxane (12 ml) and water (6 ml) was added 2,3-dichlorophenyl boronic acid (0.573 g, 3.00 mmol), potassium carbonate (0.552 g, 4.00 mmol) and palladium tetrakis(triphenylphosphine) (0.115 g, 0.01 mmol). The reaction was purged with nitrogen and heated at 809C for 18 hours. Further palladium tetrakis(triphenylphosphine) (0.115 g, 0.01 mmol) and 2,3-dichlorophenyl boronic acid (0.573 g, 3.00 mmol) were added and the reaction heated at 8O0C for a further 18 hours before concentrating in vacuo. The residue was taken up in ethyl acetate (20 ml) and washed with a saturated aqueous solution of K2CO3 before drying over MgSO4 and concentrating in vacuo. The residue was purified by silica gel column chromatography, eluting with 99:1 dichloromethane:methanol, then recrystallised from toluene to afford the title compound (0.180 g, 35% yield). <n="149"/>MP 170-1720C LCMS Rt=0.97 minMS m/z 254 [MH]+1HNMR (Cl6-DMSO): 5.00 (br s, 2H), 5.60 (br s, 2H), 5.75 (d, 1 H), 6.90 (d, 1 H), 7.23 (d, 1 H), 7.35 (t, 1 H), 7.55 (d, 1 H)
  • 9
  • [ 17357-32-3 ]
  • [ 151169-74-3 ]
  • [ 657405-39-5 ]
YieldReaction ConditionsOperation in experiment
62% Example lb) (536mg, [2MMOL)] and Pd (PPh3) 4 (120mg, [0.] [LOMMOL)] in DME [(25ML)] were stirred at room temperature for [10MIN.] 2,3-Dichlorobenzene boronic acid [(L.] [OG,] 5.24mmol) was then added and the mixture heated to [80C] for 3h and for a further 18h at room temperature. The reaction was diluted with water [(50ML)] and ethyl acetate [(100ML),] the aqueous layer separated and washed with ethyl acetate [(50ML] x 2). The combined organics were washed with brine, dried [(MGS04)] and evaporated to give the title compound as a dark orange gum. The product was purified by flash chromatography (10% EtOAc/isohexane) to give a pale yellow solid (315mg, [62%).'H] NMR [(CDC13)] 8 2.56 (3H, s, CH3), 7.27- 7.33 (3H, [M,] ArH), 7.52 [(1H,] d, [ARH),] 7.90 [(1H,] d, ArH).
  • 10
  • [ 81067-38-1 ]
  • [ 151169-74-3 ]
  • [ 60145-20-2 ]
  • 11
  • [ 19745-07-4 ]
  • [ 151169-74-3 ]
  • 2-chloro-5-(2,3-dichlorophenyl)pyrazine [ No CAS ]
  • 12
  • [ 1010120-55-4 ]
  • [ 151169-74-3 ]
  • 5-(2,3-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine [ No CAS ]
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; ;