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[ CAS No. 7205-46-1 ] {[proInfo.proName]}

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Chemical Structure| 7205-46-1
Chemical Structure| 7205-46-1
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Quality Control of [ 7205-46-1 ]

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Product Details of [ 7205-46-1 ]

CAS No. :7205-46-1 MDL No. :MFCD16657937
Formula : C7H6ClN3 Boiling Point : -
Linear Structure Formula :- InChI Key :RUVZGKRCLXIBFX-UHFFFAOYSA-N
M.W : 167.60 Pubchem ID :13032381
Synonyms :

Calculated chemistry of [ 7205-46-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.14
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 43.8
TPSA : 30.71 ?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) : -6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.63
Log Po/w (XLOGP3) : 1.33
Log Po/w (WLOGP) : 1.62
Log Po/w (MLOGP) : 0.7
Log Po/w (SILICOS-IT) : 1.58
Consensus Log Po/w : 1.37

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.32
Solubility : 0.798 mg/ml ; 0.00476 mol/l
Class : Soluble
Log S (Ali) : -1.58
Solubility : 4.45 mg/ml ; 0.0265 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.71
Solubility : 0.328 mg/ml ; 0.00195 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.7

Safety of [ 7205-46-1 ]

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 [ 7205-46-1 ]

* 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 [ 7205-46-1 ]

[ 7205-46-1 ] Synthesis Path-Downstream   1~15

  • 2
  • [ 1449515-92-7 ]
  • [ 7205-46-1 ]
  • [ 1449517-13-8 ]
YieldReaction ConditionsOperation in experiment
With tris-(dibenzylideneacetone)dipalladium(0); caesium carbonate; XPhos; In 1,4-dioxane; at 120.0℃; for 5h;Inert atmosphere; A degassed mixture of the amine (1 eq, 200 mg), 6-chloro-l -methyl- lH-imidazo[4,5- c]pyridine (1 eq, 144 mg), Cs2C03 (2 eq, 561 mg), Xphos (0,15 eq, 62 mg) and Pd2(dba)3 (0,1 eq, 79 mg) in dry 1.4-dioxane (5 mL) was heated at 120C for 5 h. Water (10 mL) was added and the reaction mixture was extracted with EtOAc (3 x). The combined organics were dried, concentrated and the residue was purified by silica chromatography (EtOAc/cyclohexane; 0:100 to 50:50) to give the desired compound.
  • 3
  • [ 1449515-93-8 ]
  • [ 7205-46-1 ]
  • [ 1449514-98-0 ]
YieldReaction ConditionsOperation in experiment
With palladium diacetate; caesium carbonate; XPhos; In toluene; at 100.0℃; for 16h; A mixture of the aniline (1.1 eq, 106 mg), 6-chloro-l -methyl- lH-imidazo[4,5-c]pyridine (1 eq, 100 mg), 2-dicyclohexylphosphino-2',4',6'-triisopropylbiphenyl (0.3 eq, 86 mg), palladium(II) acetate (0.1 eq, 13.5 mg) and CS2CO3 (3 eq, 391 mg) in toluene (5 mL) was stirred at 100 C for 16 h. The reaction mixture was filtered on Celite, the filtrate concentrated and the residue purified by silica chromatography (EtOAc /cyclohexane; 0:100 to 100:0) to give the desired compound.
  • 4
  • [ 1449515-93-8 ]
  • [ 7205-46-1 ]
  • [ 1449515-01-8 ]
  • 5
  • [ 64-18-6 ]
  • [ 87034-76-2 ]
  • [ 7205-46-1 ]
YieldReaction ConditionsOperation in experiment
85% With trimethyl orthoformate; at 100.0℃; for 3h; 11.9.2 Typical example: Synthesis of 6-chloro-1-methyl-1H-imidazo[4,5-c]pyridine 2-Chloro-4-methylamino-5-aminopyridine (3.0 g, 19.0 mmol), trimethyl ortho formate (50 mL) and formic acid (1.0 mL) were stirred at 100 C for 3 h. The reaction was cooled to ambient temperature and the solvents removed under vacuum. The residue was poured into NaHCO3 solution and then extracted with AcOEt. The combined organic layers were washed with water, followed by brine and then dried over Na2SO4. The solvents were removed under vacuum to give a brown solid, which was purified by column chromatography (30% AcOEt/DCM) to give the target product as a pale brown solid (2.7 g, 85%). 1H NMR (400 MHz, DMSO) delta (ppm): 8.75 (1 H, d, J = 0.89 Hz), 8.39 (1 H, s), 7.84 (1 H, d, J = 0.90 Hz), 3.86 (3 H, s). LC-MS Rt = 1.97 min; [M+H]+ 168.
With orthoformic acid triethyl ester; at 100.0℃; for 4h; To a stirred solution of 6-Chloro-N-methyl-pyridine-3, 4-diamine (22 mmol) in trimethyl orthoformate (25 mL) was added formic acid (1 mL) and was heated ay 100C for nearly 4 h when TLC showed the completion of reaction. The reaction was allowed to cool to room temperature and water (50 mL) was added and the mixture was extracted with ethyl acetate (4x50 mL), the combined organic layers were washed with aq. NaHC03 solution, dried over anhydrous sodium sulphate and concentration under reduced pressure gave the desired product Intermediate 2. [00266] 'H-NMR (400 MHz, DMSO-i): delta 3.84 (s, 3H), 7.83 (s, 1H), 8.39 (s, 1H), 8.74 (s, 1H). [00267] Mass (M+l): w/z 168.
  • 6
  • [ 1449515-95-0 ]
  • [ 7205-46-1 ]
  • [ 1449515-96-1 ]
YieldReaction ConditionsOperation in experiment
With tris-(dibenzylideneacetone)dipalladium(0); caesium carbonate; 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl; In 1,4-dioxane; at 110.0℃; for 16h; A degassed mixture of the amine (1 eq, 236 mg), 6-chloro-l -methyl- lH-imidazo[4,5- c]pyridine (1 eq, 150 mg), Cs2C03 (2 eq, 583 mg), BINAP (0.3 eq, 167 mg) and Pd2(dba)3 (0.1 eq, 82 mg) in dry 1.4-dioxane (3 mL) was heated at 110C for 16 h. Water (10 mL) was added and the reaction mixture was extracted with EtOAc (3 x). The combined organics was dried, concentrated and the residue was purified by silica chromatography (MeOH/DCM; 0:100 to 5:95) to give the desired compound
  • 7
  • [ 1449515-95-0 ]
  • [ 7205-46-1 ]
  • [ 1449514-99-1 ]
  • 8
  • [ 39211-56-8 ]
  • [ 7205-46-1 ]
  • [ 1449515-02-9 ]
YieldReaction ConditionsOperation in experiment
With tris-(dibenzylideneacetone)dipalladium(0); caesium carbonate; XPhos; In N,N-dimethyl-formamide; at 110.0℃; for 18h; A degassed mixture of the amine (1 eq, 28 mg), 6-chloro-l-methyl-lH-imidazo[4,5- c]pyridine (1 eq, 27 mg), CS2CO3 (2.5 eq, 132 mg), Xphos (0.3 eq, 23 mg) and Pd2(dba)3 (0.1 eq, 15 mg) in dry DMF (1 mL) was heated at 110C for 18 h. Water was added and the reaction mixture was extracted with EtOAc (3 x). The combined organics were dried, concentrated and the residue was purified by silica chromatography (MeOH/EtOAc; 0:100 to 10:90) to give the desired compound
  • 9
  • [ 1449515-99-4 ]
  • [ 7205-46-1 ]
  • [ 1449515-03-0 ]
YieldReaction ConditionsOperation in experiment
With tris-(dibenzylideneacetone)dipalladium(0); caesium carbonate; 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl; In N,N-dimethyl-formamide; at 100.0℃; for 18h; A degassed mixture of the amine (1 eq, 67 mg), 6-chloro-l-methyl-lH-imidazo[4,5- c]pyridine (1 eq, 59 mg), Cs2C03 (2.5 eq, 288 mg), BetaGammaNuAlphaRho (0.3 eq, 66 mg) and Pd2(dba)3 (0.1 eq, 32 mg) in dry DMF (2 mL) was heated at 100C for 18 h. Water was added and the reaction mixture was extracted with EtOAc (3 x). The combined organics were dried, concentrated and the residue was purified by prep arative HPLC give the desired compound.
  • 10
  • [ 1449516-02-2 ]
  • [ 7205-46-1 ]
  • [ 1449515-06-3 ]
YieldReaction ConditionsOperation in experiment
With palladium diacetate; caesium carbonate; 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl; In toluene; at 110.0℃; for 18h; A degassed mixture of the amine (1.1 eq, 119 mg), 6-chloro-l -methyl- lH-imidazo[4,5- c]pyridine (1 eq, 98 mg), CS2CO3 (2 eq, 378 mg), Xphos (0.3 eq, 83 mg) and palladium(II) acetate (0.1 eq, 13 mg) in dry toluene (5 mL) was heated at 110C for 18 h. The mixture was filtered through Celite and concentrated. The residue was purified by silica chromatography (MeOH/DCM; 0:100 to 10:90) to give the desired compound.
  • 11
  • [ 59820-84-7 ]
  • [ 7205-46-1 ]
  • [ 1449514-86-6 ]
YieldReaction ConditionsOperation in experiment
With dibenzylideneacetone bis(triphenylphiosphine) palladium(0); 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene; sodium t-butanolate; In N,N-dimethyl-formamide; at 120.0℃; for 16h; A mixture of 6-chloro-l -methyl- lH-imidazo[4,5-c]pyridine (84 mg, 0.5 mmol), 7-methyl- 2,3-dihydrobenzo[6][l,4]dioxin-6-amin e ( 1 24 mg , 0 . 7 5 mm o l ) , d ib e nzy l i d en e ac e t o n e bis(triphenylphiosphine) palladium (0) (23 mg, 0.025 mmol), 4,5-bis(diphenylphosphino)-9,9- dimethylxanthene (29 mg, 0.05 mmol), sodium teri-butoxide (72 mg, 0.75 mmol) and DMF (1.5 mL) was stirred at 120 C for 16 h. The reaction mixture was allowed to cool to room temperature, filtered and the solvent removed in vacuo. The crude product was purified by preparative HPLC to give the desired compound. [00284] NMR delta (ppm)(CHCl3-d): 8.64 (1 H, s, ArH), 7.68 (1 H, s, ArH), 6.93 (1 H, s, ArH), 6.79 (1 H, m, ArH), 6.39 (1 H, s, NH), 6.34 (1 H, s, ArH), 4.26-4.29 (4 H, m, CH2), 3.67 (3 H, s, CH3), 2.17 (3 H, s, CH3). [00285] LCMS (1 Ocm ESI Bicarb MeCN) tR 2.48 (min) m/z 297 (MH+).
  • 12
  • [ 578-54-1 ]
  • [ 7205-46-1 ]
  • [ 1449515-21-2 ]
YieldReaction ConditionsOperation in experiment
With tris-(dibenzylideneacetone)dipalladium(0); caesium carbonate; 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene; In 1,4-dioxane; at 110.0℃; for 16h;Inert atmosphere; The corresponding amine (0.58 mmol) is added to a solution of 6-chloro-l -methyl- 1H- imidazo[4,5-c]pyridine (intermediate 2) (0.45 mmol) and cesium carbonate (0.62 mmol) in dioxane (3 mL). Degassing is done for 5 min, followed by addition of a solution previously sonicated for 10 min of Xantphos (0.06 eq), Pd2(dba)3 (0.03eq) in dioxane (1 mL) under nitrogen. The reaction heated at 110C for 16 h. After completion, water and DCM are added and this mixture is filtered through a phase separator. The organic layers are concentrated under reduced pressure. The crude product is purified by preparative HPLC to afford the expected compound.
With tris-(dibenzylideneacetone)dipalladium(0); caesium carbonate; 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene; In 1,4-dioxane; at 110.0℃;Inert atmosphere; In a microwave vial was introduced Intermediate 2 (150mg, 0.895mmol), the 2-ethyl aniline (0.14mL, 1.163 mmol) and CS2CO3 (408.2mg, 1.253mmol) in 1,4-dioxane (4 mL). The reaction mixture was degassed with N2 during 10 min. A mixture of Pd2(dba)3 (24.6mg, 0.027mmol) and xantphos (31.1mg, 0.054mmol) in 1,4-dioxane (2 mL) was sonicated and then added under N2 to the reaction mixture. The reaction mixture was degassed with N2 for another 10 min. The vial was capped and the mixture was stirred at 110C overnight. The reaction mixture was concentrated in vacuo, the crude was then purified by flash column chromatography on silica gel using DCM / MeOH (gradient 100 to 95/5) afforded the (2-Ethyl-phenyl)-(l-methyl-lH-imidazo[4,5-c]pyridin-6-yl)-amine. LC-MS : [M+H]+ : 253.33.
  • 13
  • [ 67159-81-3 ]
  • [ 7205-46-1 ]
  • [ 1449515-47-2 ]
YieldReaction ConditionsOperation in experiment
With tris-(dibenzylideneacetone)dipalladium(0); caesium carbonate; 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl; In 1,4-dioxane; for 15h;Reflux; To a solution of 6-chloro-l -methyl- lH-imidazo[4,5-c]pyridine (intermediate 2) (14.9 mmol) in dioxane (100 mL) is added the corresponding aniline (22.4 mmol), cesium carbonate (22.4 mmol), BINAP (0.9mmol) and tris(dibenzylideneacetone)dipalladium (0.45 mmol). The reaction mixture is refluxed for 15 h, filtrated on celite, evaporated to dryness and purified on silica gel to give the expected product.
  • 14
  • [ 1449516-27-1 ]
  • [ 7205-46-1 ]
  • [ 1449515-71-2 ]
YieldReaction ConditionsOperation in experiment
With tris-(dibenzylideneacetone)dipalladium(0); sodium t-butanolate; XPhos; In 1,4-dioxane; at 100.0℃; for 24h;Inert atmosphere; To stirred degassed (N2) 1,4-dioxane (10 mL) is added 4-Aryl-2-Ethylaniline obtained in step i) (2.00 mmol), 6-chloro- 1 -methyl- lH-imidazo[4,5-c] p yri d i n e ( 3 03 m g , 1 . 8 mm o l ) , tris(dibenzylideneacetone)dipalladium(0) (82 mg, 0.09 mmol), 2-dicyclohexylphosphino-2',4',6'- triisopropylbiphenyl (86 mg, 0.18 mmol) and sodium teri-butoxide (260 mg, 2.7 mmol). The reaction mixture is heated to 100C for 1 d, cooled to room temperature, filtered through Celite and washed through with DCM. The reaction mixture is washed with water and the layers are separated and the aqueous layer further extracted with DCM. The organics are combined, dried (hydrophobic filter) and concentrated in vacuo and the resulting residue is purified by column chromatography using silica gel. The fractions containing product are combined and concentrated in vacuo to give the final product (2- Ethyl-4-aryl-phenyl)-(3-methyl-3H-benzoimidazol-5-yl)-amine.
  • 15
  • [ 1449515-86-9 ]
  • [ 7205-46-1 ]
  • [ 1449514-88-8 ]
YieldReaction ConditionsOperation in experiment
With tris-(dibenzylideneacetone)dipalladium(0); 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene; sodium t-butanolate; In 1,4-dioxane; at 90.0℃; for 16h; A mixture of 6-chloro-l-methyl-lH-imidazo[4,5-c]pyridine (100 mg, 0.60 mmol), 7-ethyl- 2,3-dihydrobenzo[6][l,4]dioxin-6-amine (160 mg, 0.90 mmol), tris(dibenzylideneacetone)- dipalladium(O) (27 mg, 0.03 mmol), sodium tert-butoxide (86 mg, 0.90 mmol), 4,5- bis(diphenylphosphino)-9,9-dimethylxanthene (34 mg, 0.06 mmol) and dioxane (5 mL) was stirred at 90 C for 16 h. The reaction mixture was allowed to cool to room temperature, filtered and concentrated in vacuo. The crude product was purified by column chromatography using silica gel and eluting with 0 - 10% MeOH in DCM to give the desired compound. [00295] NMR delta (ppm)(DMSO-d6): 8.43 (1 H, d, ArH), 7.98 (1 H, s, ArH), 7.69 (1 H, s, ArH), 6.88 (1 H, s, ArH), 6.73 (1 H, s, NH), 6.44 (1 H, d, ArH), 4.22 (4 H, s, CH2), 3.65 (3 H, s, CH3), 2.56- 2.50 (2 H, q, CH2), 1.06 (3 H, t, CH3). [00296] LCMS (15cm_Formic_ASCENTIS_HPLC_CH3CN) tR 7.32 (min) m/z 311 (MH+).
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