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[ CAS No. 350597-49-8 ] {[proInfo.proName]}

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Chemical Structure| 350597-49-8
Chemical Structure| 350597-49-8
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Quality Control of [ 350597-49-8 ]

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Product Details of [ 350597-49-8 ]

CAS No. :350597-49-8 MDL No. :MFCD09908061
Formula : C8H8ClNO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :KYEIGXOFICMHDP-UHFFFAOYSA-N
M.W : 185.61 Pubchem ID :10867045
Synonyms :

Calculated chemistry of [ 350597-49-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 45.49
TPSA : 39.19 ?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) : -6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.16
Log Po/w (XLOGP3) : 1.73
Log Po/w (WLOGP) : 1.83
Log Po/w (MLOGP) : 1.25
Log Po/w (SILICOS-IT) : 2.29
Consensus Log Po/w : 1.85

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 : 0.891 mg/ml ; 0.0048 mol/l
Class : Soluble
Log S (Ali) : -2.17
Solubility : 1.26 mg/ml ; 0.00677 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.1
Solubility : 0.146 mg/ml ; 0.000785 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.73

Safety of [ 350597-49-8 ]

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

Application In Synthesis of [ 350597-49-8 ]

* 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 [ 350597-49-8 ]

[ 350597-49-8 ] Synthesis Path-Downstream   1~11

  • 1
  • [ 325855-84-3 ]
  • [ 350597-49-8 ]
  • 2
  • [ 105-45-3 ]
  • [ 350597-49-8 ]
  • 3
  • [ 6630-33-7 ]
  • [ 350597-49-8 ]
  • 2-[2-(2-bromophenyl)vinyl]-5-chloronicotinic acid hydrochloride [ No CAS ]
YieldReaction ConditionsOperation in experiment
Bromobenzaldehyde (4. 15mL, 35.8mmol) was added to a hexane (500mL) solution of Compound 36 (6.63g, 35. 8mmol) under nitrogen. The reaction mixture was cooled in an ice bath and potassium-t-butoxide solution (1. OM, 71. 6mL, 71.6mmol) was added. After 15min, tetrahydrofuran (150mL) was added and the reaction mixture was slowly warmed to room temperature. After 24h, the solvent was removed in vacuo and water (100mL) and 6N hydrochloric acid were added. Trituration of the resulting oil with ethanol gave Compound 37 as a yellow solid. 1H NMR (DMSO-d6, 400MHz) o 13. 9 (s, br, 1H); 8.85 (d, 1H); 8.28 (d, 1H) ; 8.18-8. 00 (m, 2H), 7.80 (m, 1H) ; 7.72 (m, 1H) ; 7.48 (m, 1H) ; 7.31 (m, 1H).
  • 4
  • [ 1122-91-4 ]
  • [ 350597-49-8 ]
  • [ 917882-51-0 ]
YieldReaction ConditionsOperation in experiment
Example 9; Step 1: 2-f(￡yZ)-2-(4-bromophenyl)vinyl1-3-carboxy-5-chloropyridinium chloride; Potassium tert-butoxide (IM solution in THF, 60 mL, 60 mmol) was added to a solution of 4-bromobenzaldehyde (5.6 g, 30 mmol) and methyl 5-chloro~2-methylnicotinate (Marcoux, J.-F.; Marcotte, F.-A.; Wu, J.; Dormer, P.G.; Davies, I. W.; Hughes, D.; Reider, PJ. J. Org, Chem. 2001, 66, 4194-4199) (5.6 g, 30 mmol) in 200 mL THF at O0C. The mixture was allowed to warm to ambient temperature and stirred for 12 hours. The reaction slurry was concentrated to give yellow/orange solids, then 50 mL of water and 50 mL of 6N HCl were added. After stirring the resulting slurry for 30 minutes, 200 mL of EtOH was added and the slurry was stirred for 4 hours. The slurry was filtered and dried to afford the title compound. 1H NMR (600 MHz, DMSO-D6) delta 8.76 (d, IH); 8.22 (d, IH); 8.02 (d, IH);7.79 (d, IH); 7.60-7.54 (m, 4H). LRMS (ESI) calc'd for C14H10BrClNO2 [M+H]+, 338.0; found 337.9.
Potassium tert-butoxide (1 M solution in THF, 60 mL, 60 mmol) was added to a solution of 4-bromobenzaldehyde (5.6 g, 30 mmol) and <strong>[350597-49-8]methyl 5-chloro-2-methylnicotinate</strong> (Marcoux, J.-F.; Marcotte, F.-A.; Wu, J.; Dormer, P. G.; Davies, I. W.; Hughes, D.; Reider, P. J. J. Org. Chem. 2001, 66, 4194-4199) (5.6 g, 30 mmol) in 200 mL THF at 0 C. The mixture was allowed to warm to ambient temperature and stirred for 12 hours. The reaction slurry was concentrated to give yellow/orange solids, then 50 mL of water and 50 mL of 6N HCl were added. After stirring the resulting slurry for 30 minutes, 200 mL of EtOH was added and the slurry was stirred for 4 hours. The slurry was filtered and dried to afford the title compound. 1H NMR (600 MHz, DMSO-D6) delta 8.76 (d, 1H); 8.22 (d, 1H); 8.02 (d, 1H); 7.79 (d, 1H); 7.60-7.54 (m, 4H). LRMS (APCI) calculated for C14H10BrClNO2 [M+H]+, 338.0; found 337.9.
Example 1; Step 1: 2-[(E/Z)-2-(4-bromophenyl)vinyl]-3-carboxy-5-chloropyridinium chloride; Potassium tert-butoxide (1M solution in THF, 60 mL, 60 mmol) was added to a solution of 4-bromobenzaldehyde (5.6 g, 30 mmol) and <strong>[350597-49-8]methyl 5-chloro-2-methylnicotinate</strong> (Marcoux, J.-F.; Marcotte, F.-A.; Wu, J.; Dormer, P. G.; Davies, I. W.; Hughes, D.; Reider, P. J. J. Org. Chem. 2001, 66, 4194-4199) (5.6 g, 30 mmol) in 200 mL THF at 0 C. The mixture was allowed to warm to ambient temperature and stirred for 12 hours. The reaction slurry was concentrated to give yellow/orange solids, then 50 mL of water and 50 mL of 6N HCl were added. After stirring the resulting slurry for 30 minutes, 200 mL of EtOH was added and the slurry was stirred for 4 hours. The slurry was filtered and dried to afford the title compound. 1H NMR (600 MHz, DMSO-D6) delta 8.76 (d, 1H); 8.22 (d, 1H); 8.02 (d, 1H); 7.79 (d, 1H); 7.60-7.54 (m, 4H). LRMS (APCI) calculated for C14H10BrClNO2 [M+H]+, 338.0; found 337.9.
  • 5
  • [ 1122-91-4 ]
  • [ 350597-49-8 ]
  • methyl 2-[2-(4-bromophenyl)vinyl]-5-chloropyridine-3-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
With potassium tert-butylate; In tetrahydrofuran; at 0 - 20℃; for 12h; Step 1: 2-[(E/Z)-2-(4-bromophenyl)vinyl]-3-carboxy-5-chloropyridinium chloride Potassium tert-butoxide (1M solution in THF, 60 mL, 60 mmol) was added to a solution of 4-bromobenzaldehyde (5.6 g, 30 mmol) and <strong>[350597-49-8]methyl 5-chloro-2-methylnicotinate</strong> (Marcoux, J.-F.; Marcotte, F.-A.; Wu, J.; Dormer, P. G.; Davies, I. W.; Hughes, D.; Reider, P. J. J. Org. Chem. 2001, 66, 4194-4199) (5.6 g, 30 mmol) in 200 mL THF at 0 C. The mixture was allowed to warm to ambient temperature and stirred for 12 hours. The reaction slurry was concentrated to give yellow/orange solids, then 50 mL of water and 50 mL of 6N HCl were added. After stirring the resulting slurry for 30 minutes, 200 mL of EtOH was added and the slurry was stirred for 4 hours. The slurry was filtered and dried to afford the title compound. 1H NMR (600 MHz, DMSO-D6) delta 8.76 (d, 1H); 8.22 (d, 1H); 8.02 (d, 1H); 7.79 (d, 1H); 7.60-7.54 (m, 4H). LRMS (APCI) calculated for C14H10BrClNO2 [M+H]+, 338.0; found 337.9.
  • 6
  • [ 105-45-3 ]
  • N-(2-chloro-3-(dimethylamino)allylidene)-N-methylmethanaminium hexafluorophosphate(V) [ No CAS ]
  • [ 350597-49-8 ]
YieldReaction ConditionsOperation in experiment
80% Example 1.1.68: (5-isopropyl-2-methylpyridin-3-yl)methanamine; To a stirring solution of 1.1 g (9.47 mmol) of methyl acetoacetate in 20 mL of THF at 0 0C was added about 10 mL of 1BuOK (1.0 M) in THF dropwise. The ice bath was removed and stirring was continued at r.t. After 1 h 0.5 mL of 1BuOK was added, and after 10 min. 1.12 g (10 mmol) of DABCO (1,4-Diazabicyclo[2.2.2]octane) and 4.23 g (13.8 mmol) of the vinamidinium hexafluorophosphate salt (Davies, I. W., et al. J. Org. Chem. 2000, 65, 4571) were added. The mixture was heated at 45 0C and after 3 h, 1.35 g (17.5 mmol) of NH4OAc was added. The temperature was increased to 80 0C, and after 1 hour, 130 mg Of NH4OAc was added. After 4 h, the reaction was quenched with 45 mL of water. The aqueous layer was extracted with EtOAc (4x), and the combined extracts were washed with brine , dried over Na2SO4, filtered, and concentrated. Purification by flash silica gel chromatography (45% EtOAc/hexanes) provided 1.44 g of methyl 5-chloro-2-methylnicotinate as a yellow orange oil in about 80% yield.
  • 7
  • [ 350597-49-8 ]
  • [ 870843-51-9 ]
YieldReaction ConditionsOperation in experiment
50% To a stirring solution of 950 mg (5.12 mmol) of <strong>[350597-49-8]methyl 5-chloro-2-methylnicotinate</strong> in 20 mL of THF at 0 0C was added 500 mg (13.2 mmol) of LiAlH4 in 2 portions. After stirring at 0 0C for about 1 h., the following were added in succession: 0.5 mL of H2O, 0.5 mL of 15% NaOH (aqueous), and 1.5 mL of brine. The ice bath was removed and stirring was continued for 2 h. The mixture was filtered through Celite and concentrated. Purification by flash silica gel chromatography (2% MeOHZCHCl3) provided 399 mg of (5- chloro-2-methylpyridin-3-yl)methanol as an orange-yellow oil in 50% yield.
  • 8
  • [ 1122-91-4 ]
  • [ 350597-49-8 ]
  • [ 1170702-73-4 ]
YieldReaction ConditionsOperation in experiment
A stirred solution of <strong>[350597-49-8]methyl 5-chloro-2-methylnicotinate</strong> (7.26 kg, 96.4 wt %, 37.7 mol) and 4-bromobenzaldehyde (6.98 kg, 37.7 mol, 1.0 equiv) in THF (112 L) was put under a nitrogen atmosphere, and then cooled to -5 C. A solution of potassium tert-butoxide (8.46 kg, 75.4 mol, 2.0 equiv) in THF (53 L) was then added via a 1 mum filter, whilst maintaining the internal temperature at <0 C. The resulting reaction mixture was warmed to 25 C., and then aged at this temperature until the reaction was complete (typically 1 h). The reaction was then quenched by addition of water (54 L), ensuring the batch temperature remained <30 C. The biphasic mixture was stirred for 10 min, and the lower aqueous layer was then removed. The remaining THF layer was diluted with ethyl acetate (54 L), and then washed with 2 M hydrochloric acid (27 L) followed by half-saturated brine (20 L). The resulting organic layer was solvent-switched to ethyl acetate (to a final volume of 27 L), and then to methanol (to give a final volume of 106 L). The temperature of the resulting slurry was adjusted to 20 C., and it was then filtered, washing the filter-cake with methanol (11 L). The resulting solid was dried under vacuum at 50 C. to afford the title compound.
  • 9
  • [ 105-45-3 ]
  • (Z)-N-(2-chloro-3-(dimethylamino)allylidene)-N-methylmethanaminium hexafluorophosphate [ No CAS ]
  • [ 350597-49-8 ]
YieldReaction ConditionsOperation in experiment
Methyl acetoacetate (8. lOmL, 75. 0mol) and tetrahydrofuran (100mL) were combined under nitrogen and cooled to 0C in an ice/salt bath. Potassium-t- butoxide solution (1. OM, 78. 0mL, 78. 0mmol) was added in a slow stream while maintaining the reaction temperature at 5C. After complete addition, the mixture was stirred for 40min at 5C. Compound 35 (24. 0g, 78. 0mmol), prepared similarly to Compound 11, was then added. The resulting mixture was transferred by canula into a stirred solution of acetic acid (30mL), trifluoroacetic acid (4.6mL) and tetrahydrofuran (lOOmL) and stirred for 45 min. Ammonium hydroxide (45mL) was added and the reaction mixture was heated to reflux for 45min. The reaction mixture was cooled and concentrated in vacuo. Water and sat. sodium bicarbonate were added and the mixture was extracted with methylene chloride (4x). The combined organic extracts were dried with sodium sulfate, filtered, and concentrated in vacuo to give a dark oil. Silica gel chromatography (hexane: ethyl acetate 90: 10) followed by trituration with hexane gave Compound 36 as a yellow solid. 1H NMR (CDCl3, 400MHz) 8 8.59 (m, 1H); 8.20 (m, 1H); 3.92 (s, 3H); 2.80 (s, 3H).
  • 10
  • [ 6630-33-7 ]
  • [ 350597-49-8 ]
  • [ 766506-30-3 ]
  • 11
  • [ 1679-18-1 ]
  • [ 350597-49-8 ]
  • [ 85582-94-1 ]
YieldReaction ConditionsOperation in experiment
With sodium hydrogencarbonate;tetrakis(triphenylphosphine) palladium(0); In 1,2-dimethoxyethane; water; at 20 - 80℃; for 4.42h;Inert atmosphere; Example 13; A solution of <strong>[350597-49-8]5-chloro-2-methyl-nicotinic acid methyl ester</strong> (1.0 equiv.) is treated with 1 ,2-dimethoxyethane and 4-chlorophenyl boronic acid (1.05 eq.). This is followed by Pd(PPli3)4 (0.1 eq., Aldrich) at room temperature. After the reaction mixture is purged with Argon for 15 minutes, aqueous saturated NaHCO3 (2.0 equiv.) is added and the resulting solution is purged with argon for another 10 min. The resulting reaction mixture is then heated under nitrogen atmosphere at 80 0C for 4 h to produce the desired adduct.
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