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[ CAS No. 156150-67-3 ] {[proInfo.proName]}

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Chemical Structure| 156150-67-3
Chemical Structure| 156150-67-3
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Product Details of [ 156150-67-3 ]

CAS No. :156150-67-3 MDL No. :MFCD00042210
Formula : C6H3ClFI Boiling Point : No data available
Linear Structure Formula :- InChI Key :OMASDGWBVAVFQZ-UHFFFAOYSA-N
M.W : 256.44 Pubchem ID :2724605
Synonyms :

Calculated chemistry of [ 156150-67-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 44.13
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.52 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.24
Log Po/w (XLOGP3) : 3.3
Log Po/w (WLOGP) : 3.5
Log Po/w (MLOGP) : 4.22
Log Po/w (SILICOS-IT) : 3.89
Consensus Log Po/w : 3.43

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.0
Solubility : 0.0255 mg/ml ; 0.0000995 mol/l
Class : Moderately soluble
Log S (Ali) : -2.98
Solubility : 0.271 mg/ml ; 0.00106 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.25
Solubility : 0.0146 mg/ml ; 0.0000568 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.27

Safety of [ 156150-67-3 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 156150-67-3 ]

* 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 [ 156150-67-3 ]

[ 156150-67-3 ] Synthesis Path-Downstream   1~18

  • 1
  • [ 156150-67-3 ]
  • [ 462-06-6 ]
  • [ 348-51-6 ]
  • [ 71-43-2 ]
  • 2
  • [ 367-21-5 ]
  • [ 156150-67-3 ]
  • 4
  • [ 675-10-5 ]
  • [ 463-49-0 ]
  • [ 156150-67-3 ]
  • 3-[2-(3-chloro-4-fluorophenyl)prop-2-en-1-yl]-4-hydroxy-6-methyl-2H-pyran-2-one [ No CAS ]
  • 5
  • [ 1076-38-6 ]
  • [ 463-49-0 ]
  • [ 156150-67-3 ]
  • 3-{2-[3-chloro-4-fluorophenyl]prop-2-en-1-yl}-4-hydroxy-2H-chromen-2-one [ No CAS ]
  • 6
  • [ 13252-83-0 ]
  • [ 463-49-0 ]
  • [ 156150-67-3 ]
  • 3-[2-(3-chloro-4-fluorophenyl)prop-2-en-1-yl]-4-hydroxy-6-methyl-2H-chromen-2-one [ No CAS ]
  • 7
  • [ 156150-67-3 ]
  • [ 1122-91-4 ]
  • 3'-chloro-4'-fluoro[1,1'-biphenyl]-4-carbaldehyde [ No CAS ]
  • 8
  • [ 959918-13-9 ]
  • [ 156150-67-3 ]
  • [ 1008524-33-1 ]
YieldReaction ConditionsOperation in experiment
25% With caesium carbonate; In N,N-dimethyl-formamide; at 65℃; for 18h; EXAMPLE 42-(2-Chloro-4-iodorhohenylaminoV5.5-dimethyl-8-oxo-5,6J.8-tetrahvdro-4H-thienor2,3- clazepine-S-carboxylic acid ethyl ester; Caesium carbonate (2.77 g, 8.51 mmol) and 2-chloro-4-iodo-l-fluorobenzene (2.18 g, 8.51 mmol) were added to a solution of Intermediate 6 (2.0 g, 7.09 mmol) in DMF (20 mL) and heated at 650C for 18 h. Brine (100 mL) was added to the reaction and the mixture extracted with DCM (3 x 50 mL). The combined organic extracts were dried (MgSO4) and concentrated in vacuo. The residual DMF was azeotroped with heptane. The crude product was purified by chromatography (silica, 0-30% EtOAc in DCM) to give the title compound as a cream solid (916 mg, 25%). deltaeta (DMSO-d6) 10.60 (IH, s), 8.01 (IH, t, J 5.0 Hz), 7.95 (IH, d, J2.0 Hz), 7.78 (IH, dd, J 8.6, 2.0 Hz), 7.54 (IH, d, J 8.6 Hz), 4.32 (2H, q, J 7.1 Hz), 2.91 (2H, s), 2.85 (2H, d, J 5.2 Hz), 1.33 (3H, t, J 7.1 Hz), 0.99 (6H, s). LCMS (ES+) RT 3.81 minutes, 519 (M+H)+.
25% With caesium carbonate; In N,N-dimethyl-formamide; at 65℃; for 18h; INTERMEDIATE 4; 2-(2-ChloiO-4-iodophenylamino)-5,5-dimethyl-8-oxo-5,6.7.8-tetrahydro-4H-thieno["2,3- c"|azepine-3-carboxylic acid ethyl ester Caesium carbonate (2.77 g, 8.51 mmol) and 2-chloro-4-iodo-l-fluorobenzene(2.18 g, 8.51 mmol) were added to a solution of 2-amino-5,5-dimethyl-8-oxo-5, 6,7,8- tetrahydro-4i7-thieno[2,3-c]azepine-3-carboxylic acid ethyl ester (WO 2007/141504, Intermediate 20) (2.0 g, 7.09 mmol) in DMF (20 mL) and heated at 650C for 18 h. Brine (100 mL) was added to the reaction and the mixture extracted with DCM (3 x 50 mL). The combined organic extracts were dried (MgSO4) and concentrated in vacuo. The residual DMF was azeotroped with heptane. The crude product was purified by chromatography (silica, 0-30% EtOAc in DCM) to give the title compound as a cream solid (916 mg, 25%). deltaH (DMSO-d6) 10.60 (IH, s), 8.01 (IH, t, J 5.0 Hz), 7.95 (IH, d, J <n="32"/>2.0 Hz), 7.78 (IH, dd, J8.6, 2.0 Hz), 7.54 (IH, d, J8.6 Hz), 4.32 (2H, q, J7.1 Hz), 2.91 (2H, s), 2.85 (2H, d, J5.2 Hz), 1.33 (3H, t, J7.1 Hz), 0.99 (6H, s). LCMS (ES+) RT 3.81 minutes, 519 (M+H)+.
  • 9
  • [ 463-49-0 ]
  • [ 156150-67-3 ]
  • [ 89-25-8 ]
  • 4,4-bis[(3-chloro-4-fluorophenyl)prop-2-en-1-yl]-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one [ No CAS ]
  • 10
  • [ 769-42-6 ]
  • [ 463-49-0 ]
  • [ 156150-67-3 ]
  • 5,5-bis[2-(3-chloro-4-fluorophenyl)prop-2-en-1-yl]-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione [ No CAS ]
  • 11
  • [ 463-49-0 ]
  • [ 156150-67-3 ]
  • [ 1076-59-1 ]
  • 4,4-bis[2-(3-chloro-4-fluorophenyl)prop-2-en-1-yl]-3-phenylisoxazol-5(4H)-one [ No CAS ]
  • 14
  • [ 98830-89-8 ]
  • [ 156150-67-3 ]
  • [ 306297-99-4 ]
YieldReaction ConditionsOperation in experiment
78% With copper(l) iodide;tetrakis(triphenylphosphine) palladium(0); In DMF (N,N-dimethyl-formamide); at 20℃; for 21h; To the stannane (0.39 g, 0.95 mmol) in DMF (10 ml) was added the 2-chloro-4-fluoroiodobenzene (0.73 g, 2.86 mmol), Cul (0.19 g, 1.05 mmol) and tetrakis(triphenylphosphine)palladium (0) (0.11 g, 0.095 mmol). The reaction was stirred at RT under N2 for 21 h. The reaction mixture was added to Et2O and the heterogeneous solution filtered through a bed of celite, washing with EtOAc. The filtrate was washed with water and brine and dried (MgSO4). Filtration and evaporation of the solvent in vacuo afforded a residue that was preadsorbed on silica gel. Purification by silica gel chromatography (4% EtOAc/hexane) yielded the arylacrylate (0.19 g, 78%), which was used directly in the next step.
  • 15
  • [ 329202-22-4 ]
  • [ 156150-67-3 ]
  • [ 866686-85-3 ]
YieldReaction ConditionsOperation in experiment
70% With triethylamine;bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; at 60℃; for 5h; Add bis (triphenylphosphine) palladium (II) dichloride (64 mg, 0. 091 mmol), copper (I) iodide (35 mg, 0. 18 mmol), and 3-chloro-5-ethynylpyridine, (prepared as described in PREPARATION 27), (250 mg, 1. 8 mmol) to a solution of 2-chloro-1-fluoro- 4-iodobenzene (560 mg, 2. 2 mmol) in triethylamine (3. 8 mL, 27 mmol) and heat at 60 C for 5 h. Cool to room temperature and concentrate. Purify by silica gel chromatography, eluting with 50 : 50 to 100 : 0 dichloromethane : hexanes, followed by a second silica gel chromatography, eluting with 100 : 0 to 90 : 10 hexanes : ethyl acetate, to give the title compound as a white solid (340 mg, 70%). 1H NMR (300 MHz, CDCl3) 8 7. 11-7. 19 (t, J = 8. 6 Hz, 1H), 7. 38-7. 46 (m, 1H), 7. 58- 7. 64 (m, 1H), 7. 77-7. 81 (t, J = 2. 0 Hz, 1H), 8. 52-8. 55 (d, J = 2. 3 Hz, 1H), 8. 60-8. 63 (d, J = 1. 7 Hz, 1H) ; MS (APCI) : m/z = 266 [M+H] +.
  • 16
  • [ 686768-50-3 ]
  • [ 156150-67-3 ]
  • [ 866685-80-5 ]
YieldReaction ConditionsOperation in experiment
93% With triethylamine;bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; at 60℃; for 5h; Add bis (triphenylphosphine) palladium (II) dichloride (110 mg, 0. 15 mmol), copper (I) iodide (57 mg, 0. 30 mmol), and 3-ethynyl-5-methoxypyridine, (prepared as described in PREPARATION 10), (400 mg, 3. 0 mmol) to a solution of 2-chloro-1-fluoro- 4-iodobenzene (0. 46 mL, 3. 6 mmol) in triethylamine (6. 3 mL, 45. 0 mmol-) and heat at 60 C for 5 h. Cool to room temperature and concentrate. Purify the residue by silica gel chromatography, eluting with a gradient of 100 : 0 to 80 : 20 dichloromethane : ethyl acetate, followed by a second silica gel chromatography, eluting with 67 : 33 to 60 : 40 hexanes : ethyl acetate, to give the title compound as a white solid (730 mg, 93%). 1H NMR (300 MHz, Cd13) 8 3. 88 (s, 3H), 7. 11-7. 18 (t, J = 8. 7 Hz, 1H), 7. 28-7. 32 (m, 1H), 7. 39-7. 46 (m, 1H), 7. 57-7. 63 (m, 1H), 8. 27-8. 30 (d, J = 2. 8 Hz, 1H), 8. 34-8. 37 (d, J = 1. 5 Hz, 1H) ; MS (APCI) : m/z = 262 [M+H]+.
  • 17
  • [ 866683-29-6 ]
  • [ 156150-67-3 ]
  • [ 866685-08-7 ]
YieldReaction ConditionsOperation in experiment
31% With tetrabutyl ammonium fluoride; triethylamine;bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; In tetrahydrofuran; at -78 - 70℃; Stir 5-trimethylsilanylethynyl-nicotinonitrile (300 mg, 1. 5 mmol), (prepared essentially as described in PREPARATION 3), <strong>[156150-67-3]2-chloro-1-fluoro-4-iodobenzene</strong> (390 mg, 1. 5 mmol), bis (triphenylphosphine) palladium (II) dichloride (50 mg, 0. 08 mmol) and copper (I) iodide (20 mg, 0. 15 mmol) in triethylamine (15 mL) under nitrogen and cool to - 78C. Add a 1 M solution of tetrabutylammonium fluoride (1. 5 mL) in tetrahydrofuran and warm to room temperature and then heat at 70 C until complete by thin layer chromatography. Concentrate and purify the residue by silica gel chromatography, eluting with hexanes : ethyl acetate, and then recrystallize from hexanes : ethyl acetate to give the title compound (120 mg, 31%). 1H NMR (400 MHz, CDCl3) 6 7. 18 (t, J = 8. 8 Hz, 1H), 7. 46-7. 42 (m, 1H), 7. 62 (dd, J = 6. 8 Hz, 2. 0 Hz, 1H), 8. 06 (t, J = 2. 2 Hz, 1H), 8. 82 (d, J = 1. 8 Hz, 1H), 8. 91 (d, J = 2. 2 Hz, 1H) ; HRMS calcd for C14H7ClFN2 257. 0282. Found 257. 0266 ; Anal. Calcd for C14H6ClFN2 : C, 65. 52 ; H, 2. 37 ; N, 10. 91. Found : C, 65. 59 ; H, 2. 48 ; N, 10. 67.
  • 18
  • [ 156150-67-3 ]
  • [ 147081-44-5 ]
  • [ 915001-95-5 ]
YieldReaction ConditionsOperation in experiment
With potassium phosphate; ethylene glycol;copper(l) iodide; for 46h;Heating / reflux; To a 50 ml of isopropyl alcohol solution containing 15.0 g of 3 (S) -aminopyrrolidine-1-carboxylic acid tert-butyl ester (80.5 mmol) and 24.8 g of 2-chloro-l-fluoro-4-iodobenzene(96.7 mmol) were added 1.54 g of copper (I) iodide (8.1 mmol),9.0 ml of ethylene glycol (10.1 mmol) and 34.2 g of potassium phosphate (161 mmol) , and heated under reflux under a nitrogen atmosphere for 46 hours. The reaction solution was cooled to room temperature and filtered using Celite. The substance remained in the filter was washed with ethyl acetate and the filtrate was concentrated under reduced pressure together with the washings, and the residue was purified by silica gel column chromatography (n-hexane : ethyl acetate = 4 : 1) . The solvent was distilled off under reduced pressure, and the residue was recrystallized from diethyl ether to thereby obtain 15.9 g of white powdery 3 (S)- (3- chloro-4-fluorophenylamino)pyrrolidine-l-carboxylic acid tert- butyl ester. 1H-NMR(CDCl3) deltappm: 1.47(9H,s), 1.78-1.96 (lH,m) , 2.10-2.28 (IH,m) , 2.10-2.28 (lH,m) , EPO <DP n="69"/>3.11-3.30 (IH,m), 3.30-3.56 (2H,m) , 3.57-3.79 (2H,m) , 3.85- 4.03(lH,m), 6.38-6.47 (IH,m) , 6.60 (IH, dd, J=6. OHz, J=2.9Hz) , 6.90- 7.00 (IH,m) .
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