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[ CAS No. 89809-64-3 ] {[proInfo.proName]}

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Chemical Structure| 89809-64-3
Chemical Structure| 89809-64-3
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Product Details of [ 89809-64-3 ]

CAS No. :89809-64-3 MDL No. :MFCD03788835
Formula : C6H3ClN2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :WTHODOKFSYPTKA-UHFFFAOYSA-N
M.W : 138.55 Pubchem ID :3833942
Synonyms :

Calculated chemistry of [ 89809-64-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 33.96
TPSA : 36.68 ?2

Pharmacokinetics

GI absorption : High
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) : -6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.46
Log Po/w (XLOGP3) : 1.49
Log Po/w (WLOGP) : 1.61
Log Po/w (MLOGP) : 0.4
Log Po/w (SILICOS-IT) : 1.98
Consensus Log Po/w : 1.39

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.13
Solubility : 1.02 mg/ml ; 0.00739 mol/l
Class : Soluble
Log S (Ali) : -1.87
Solubility : 1.88 mg/ml ; 0.0136 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.7
Solubility : 0.278 mg/ml ; 0.002 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.77

Safety of [ 89809-64-3 ]

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

Application In Synthesis of [ 89809-64-3 ]

* 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 [ 89809-64-3 ]

[ 89809-64-3 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 89809-64-3 ]
  • [ 84478-72-8 ]
  • 5-(5-amino-2-chloro-4-fluorophenoxy)picolinonitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
With potassium tert-butylate; In ISOPROPYLAMIDE; at 80℃; Example A16 A solution of <strong>[84478-72-8]5-amino-2-chloro-4-fluorophenol</strong> (100 mg, 0.619 mmol) in degassed dimethylacetamide (2 mL) was treated with potassium t-butoxide (83 mg, 0.743 mmol) and 5-chloro-2-cyanopyridine (86 mg, 0.619 mmol). The resultant mixture was heated to 80 C. overnight, then cooled to RT and diluted with water (10 mL). The mixture was extracted with EtOAc (30 mL). The organic phase was washed with water (3*30 mL) and brine (30 mL) dried (Na2SO4) and concentrated in vacuo to provide 5-(5-amino-2-chloro-4-fluorophenoxy)picolinonitrile as a dark oil which was used without further purification. MS (ESI) m/z: 264.0 (M+H+).
With potassium tert-butylate; In N,N-dimethyl acetamide; at 80℃; A solution of <strong>[84478-72-8]5-amino-2-chloro-4-fluorophenol</strong> (100 mg, 0.619 mmol) in degassed dimethylacetamide (2 mL) was treated with potassium t- butoxide (83 mg, 0.743 mmol) and 5-chloro-2-cyanopyridine (86 mg, 0.619 mmol). The resultant mixture was heated to 80 C overnight, then cooled to RT and diluted with water (10 mL). The mixture was extracted with EtOAc (30 mL). The organic phase was washed with water (3 x 30 mL) and brine (30 mL) dried (Na2SC>4) and concentrated in vacuo to provide 5-(5-amino-2-chloro-4-fluorophenoxy)picolinonitrile as a dark oil which was used without further purification. MS (ESI) m/z: 264.0 (M+H+).
  • 2
  • [ 89809-64-3 ]
  • [ 327056-62-2 ]
YieldReaction ConditionsOperation in experiment
72% In 1-methyl-pyrrolidin-2-one; at 210 - 220℃; for 4h; Preparation 84; 2-Cyano-5-fluoropyridine; Add in a 5-L 3-neck roundbottom equipped with overhead stirrer, reflux condenser, thermometer, and N2 line, 5-chloro-2-cyanopyridine (193.0 g, 1. 39 mol) and 1-methyl-2-pyrrolidinone (NMP, 2L). Heat the mixture and stir at 210-220 C for 4 h. Cool the reaction mixture to room temperature, stir overnight, and filter. Wash the filter cake with ethyl ether (1L). Extract the filtrate with water (6L) and ethyl ether (3 X 5L). Combine the organics and back-extract with water (8L) and dry over magnesium sulfate. Concentrate at 25-30 C to give an oily semi-solid, 193 g. Chromatograph over flash silica gel (5% ethyl acetate in hexanes gradually increasing to 10% ethyl acetate in hexanes) to provide the title compound as a white solid. Dissolve the solid in ethyl ether, filter, and add hexanes. Concentrate to low volume to provide a primary crop of pure title compound, 60 g. Repeat the process of crystallization on the filtrate to provide a second crop of highly pure title compound, 24.0 g. (Concentrate the final filtrate to a white solid of product of good quality, and re-chromatograph, conditions as above, to provide an additional 38.6 g of material. ) Obtain a total yield of title compound of 122.4 g, 72% ; 1H NMR (CDCl3) 5 8.59 (d, J= 3.0 Hz, 1H), 7.75 (m, 1H), 7.55 (m, 1H).
425 mg (48%) With potassium fluoride; In 1-methyl-pyrrolidin-2-one; A mixture of 2-cyano-5-chloropyridine (1 g, 7.22 mmol) and potassium fluoride (1.26 g, 21.68 mmol) in 1-methyl-2-pyrrolidinone (25 mL) was heated at reflux for 18 hours. After cooling, the reaction was diluted with ethyl acetate and extracted with water and brine. The organic solvents were then removed in vacuo. Silica gel chromatography of the residue afforded 425 mg (48%) of 2-cyano-5-fluoropyridine.
  • 3
  • [ 89809-64-3 ]
  • [ 67938-76-5 ]
YieldReaction ConditionsOperation in experiment
51% With hydrogenchloride; hydrogen;palladium 10% on activated carbon; In ethanol; water; under 2068.65 Torr; for 2.0h; A solution of 5-chloropicolinonitrile (3.8 g, 27.43 mmol), conc. HCl (3 mL) and 10percent Pd-C (1.0 g) in ethanol (100 mL) was shaken under a hydrogen atmosphere (40 psi) for 2 h. The reaction mixture was filtered, concentrated and the resulting residue taken up in satd NaHCO3 (50 mL) and extracted with CH2Cl2 (4x25 mL). The combined CH2Cl2 layers were dried (Na2SO4), filtered and concentrated to give the title compound as a yellow oil (2.0 g, 51percent yield). LCMS (M+H) calcd for C6H8ClN2: 143.04; found: 143.07. 1HNMR (500 MHz, CDCl3) ? ppm: 8.56-8.51 (1H, br d), 7.66-7.60 (1H, m), 7.28-7.14 (1H, m), 3.97 (2H, s), 1.72 (2H, s).
51% With hydrogenchloride; hydrogen;palladium 10% on activated carbon; In ethanol; water; under 2068.65 Torr; for 2.0h; A solution of 5-chloropicolinonitrile (3.8 g, 27.43 mmol), conc. HCl (3 mL) and 10percent Pd-C (1.0 g) in ethanol (100 mL) was shaken under a hydrogen atmosphere (40 psi) for 2 h. The reaction mixture was filtered, concentrated and the resulting residue taken up in satd NaHCO3 (50 mL) and extracted with CH2Cl2 (4.x.25 mL). The combined CH2Cl2 layers were dried (Na2SO4), filtered and concentrated to give the title compound as a yellow oil (2.0 g, 51percent yield). LCMS (M+H) calcd for C6H8ClN2: 143.04; found: 143.07. 1HNMR (500 MHz, CDCl3) delta ppm: 8.56-8.51 (1 H, br d), 7.66-7.60 (1 H, m), 7.28-7.14 (1 H, m), 3.97 (2H, s), 1.72 (2H, s).
51% With hydrogenchloride; hydrogen;palladium 10% on activated carbon; In ethanol; water; under 2068.65 Torr; for 2.0h; (5-Chloropyridin-2-yl)methanamine. A solution of 5-chloropicolinonitrile (3.8 g, 27.43 mmol), conc. HCl (3 mL) and 10percent Pd-C (1.0 g) in ethanol (100 mL) was shaken under a hydrogen atmosphere (40 psi) for 2 h. The reaction mixture was filtered, concentrated and the resulting residue taken up in satd NaHCO3 (50 mL) and extracted with CH2Cl2 (4.x.25 mL). The combined CH2Cl2 layers were dried (Na2SO4), filtered and concentrated to give the title compound as a yellow oil (2.0 g, 51percent yield). LCMS (M+H) calcd for C6H8ClN2: 143.04. found: 143.07. 1HNMR (500 MHz, CDCl3) delta ppm: 8.56-8.51 (1H, br d), 7.66-7.60 (1H, m), 7.28-7.14 (1H, m), 3.97 (2H, s), 1.72 (2H, s).
51% (5-Chloropyridin-2-yl)methanamine. A solution of 5-chloropicolinonitrile(3.8 g, 27.43 mmol), cone. HCl (3 mL) and 10percent Pd-C (1.0 g) in ethanol (100 mL) was shaken under a hydrogen atmosphere (40 psi) for 2h. The reaction mixture was filtered, concentrated and the resulting residue taken up in satd NaHCO3 (50 mL) and extracted with CH2Cl2 (4 X 25 mL). The combined CH2Cl2 layers were dried <n="142"/>(Na2SO4), filtered and concentrated to give the title compound as a yellow oil (2.0 g, 51percent yield). LCMS (M+H) calcd for C6H8ClN2: 143.04; found: 143.07. 1HNMR (500 MHz, CDCl3) delta ppm: 8.56-8.51 (IH, br d), 7.66-7.60 (IH, m), 7.28-7.14 (IH, m), 3.97 (2H, s), 1.72 (2H, s).

  • 4
  • [ 130723-13-6 ]
  • [ 89809-64-3 ]
  • [ 6921-34-2 ]
  • [ 939039-26-6 ]
YieldReaction ConditionsOperation in experiment
56% EXAMPLE 1; N-(l-(5-chloropyridin-2-yl)-l-(3-fluoro-5-(trifluoromethyl)phenyl)-2- phenylethyl)-4-(trifluoromethyl)thiazol-2-amine; Procedure 1; [00187] A dry 250 mL round bottomed flask was equipped a stirring bar and fitted to an adapter connected to the vacuum line. The flask was dried under vacuum and then purged several times with nitrogen. Under a stream of nitrogen, l-bromo-3- fluoro-5-(trifluoromethyl)benzene (2.5g, lOJmmoles) was added to the flask and dissolved in anhydrous ether (100 mL). The flask was fitted with a septum which was connected to the nitrogen line via a 16 gauge IV2 PrecisionGlide needle. The stirring solution was cooled to -78C for 10 minutes, n-BuLi (1.6M in hexanes, 6.4 mL. 10.3mmoles) was added drop wise. After 15 minutes, a solution of 5-chloro-2- cyanopyridine (1.42g, 10.3mmoles) in anhydrous THF (10 mL) was added from a syringe. The reaction was stirred for 2 hours at -78C and trimethylchlorosilane (1.41 mL, 10.3 mmoles) was added. The reaction vessel was removed from the acetone/dry ice bath and the reaction was allowed to warm up to room temperature. After 30 minutes, the reaction vessel was cooled to -78C, Benzylmagnesium chloride (2.0M in THF, 5.15 mL, 10.3 mmoles) was added and the reaction was allowed to slowly warm to room temperature for 2h. The reaction was quenched with H2O (10 mL). The crude product was poured into 200 mL ethyl acetate in a 1000 mL separatory <n="168"/>funnel. The light brown solution was washed with saturated aqueous NH4Cl (3 x 100 mL), then with water (2 x 100 mL). The organic layer was dried over Na2SO4, filtered and concentrated in vacuo. The crude residue was purified by column chromatography on silica gel ISCO with 95-75% hexanes in ethylacetate to yield 1- (5-chloropyridin-2-yl)-l-(3-fluoro-5-(trifluoromethyl)phenyl)-2-phenylethanamine 994mg (24% yield). LC-MS (methanol) [MH] = 394.1H NMR (500 MHz, CDO3) delta ppm 8.58 (1 H, d, /=2.75 Hz), 7.57 - 7.64 (2 H, m), 7.45 (2 H, d, J=8.25 Hz), 7.09 - 7.24 (4 H, m), 6.81 (2 H, d, J=6.60 Hz), 3.93 (1 H, d, J=13.20 Hz), 3.46 (1 H, d, J=13.20 Hz), 1.87 (2 H, broad s).
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