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Chemistry
Organic Building Blocks
Aryls
Methyl 2-cyano-4-fluoro-6-methylbenzoate
Chemistry
Organic Building Blocks
Aryls
Fluorinated Building Blocks Esters Nitriles Benzene Compounds

[ CAS No. 877151-43-4 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
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3d Animation Molecule Structure of 877151-43-4
Chemical Structure| 877151-43-4
Chemical Structure| 877151-43-4
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Quality Control of [ 877151-43-4 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification
Alternatived Products of [ 877151-43-4 ]

Product Details of [ 877151-43-4 ]

CAS No. :877151-43-4 MDL No. :MFCD22571667
Formula : C10H8FNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :LVGDEACFPFFUFB-UHFFFAOYSA-N
M.W : 193.17 Pubchem ID :57949316
Synonyms :

Calculated chemistry of [ 877151-43-4 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.36
TPSA : 50.09 Ų

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) : 2.09
Log Po/w (XLOGP3) : 1.96
Log Po/w (WLOGP) : 2.21
Log Po/w (MLOGP) : 2.0
Log Po/w (SILICOS-IT) : 2.6
Consensus Log Po/w : 2.17

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.46
Solubility : 0.673 mg/ml ; 0.00349 mol/l
Class : Soluble
Log S (Ali) : -2.64
Solubility : 0.446 mg/ml ; 0.00231 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.23
Solubility : 0.114 mg/ml ; 0.000589 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.02

Safety of [ 877151-43-4 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501 UN#:2811
Hazard Statements:H301-H311-H331 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 877151-43-4 ]

* 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 [ 877151-43-4 ]

[ 877151-43-4 ] Synthesis Path-Downstream   1~13

  • 1
  • [ 916792-09-1 ]
  • [ 877151-43-4 ]
Reference： [1]Patent: WO2014/64149,2014,A1
  • 2
  • [ 1262396-02-0 ]
  • [ 877151-43-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: sodium nitrite; sulfuric acid / water / 1 h / 80 °C 1.2: 20 °C 2.1: potassium carbonate / N,N-dimethyl-formamide / 23 h / 20 °C 3.1: sodium carbonate; palladium diacetate / 1-methyl-pyrrolidin-2-one / 120 °C / Inert atmosphere; Sealed tube
Reference： [1]Current Patent Assignee: NERVIANO MEDICAL SCIENCES S.R.L. - WO2014/64149, 2014, A1
  • 3
  • [ 1003709-47-4 ]
  • [ 877151-43-4 ]
Reference： [1]Patent: WO2014/64149,2014,A1
  • 4
  • [ 1262396-04-2 ]
  • potassium ferrocyanide [ No CAS ]
  • [ 877151-43-4 ]
YieldReaction ConditionsOperation in experiment
35% With palladium diacetate; sodium carbonate In 1-methyl-pyrrolidin-2-one at 120℃; Inert atmosphere; Sealed tube; 1.g 2-Cyano-4-fluoro-6-methylbenzoic acid methyl ester (V) [T=methyl] A mixture of 2-bromo-4-fluoro-6-methyl-benzoic acid methyl ester (VI) (275 mg, 1.12 mmol), potassiumhexacyanoferrate (II) (206 mg, 0.56 mmol), anhydrous sodium carbonate (237 mg, 2.24 mmol) and palladium(II)acetate (5 mg, 0.0224 mmol) in 3 mL of N-methylpyrrolidone was heated at 120 0 in a sealed tube under argonatmosphere overnight. The reaction mixture was diluted with dichloromethane and filtered through a pad of Celite. The organic phase was washed with water (13 x 6 mL), brine (2 x 6 mL), dried over Na2SO4, filtered and concentrated. Column chromatography (n-hexane/ethyl acetate : 7/3) afforded 2-cyano-4-fluoro-6-methyl-benzoic acid methyl ester (76 mg, 35%).1H NMR (400.5 MHz, DMSO-d6) ppm 2.42 (s, 3H), 3.93 (s, 3H), 7.65 (dd, JHF = 9.6, JHH = 2.6 Hz, 1H), 7.85 (dd, JHF8.3, 2.6 Hz, 1H).
Reference： [1]Current Patent Assignee: NERVIANO MEDICAL SCIENCES S.R.L. - WO2014/64149, 2014, A1 Location in patent: Page/Page column 27; 29
  • 5
  • [ 877151-43-4 ]
  • [ 1606995-45-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: Methyl pivalate; dibenzoyl peroxide; N-Bromosuccinimide / 3 h / 85 °C / Inert atmosphere 1.2: 3 h / 90 °C / Inert atmosphere 2.1: water; hydrogenchloride / 10 h / 50 °C
Reference： [1]Current Patent Assignee: NERVIANO MEDICAL SCIENCES S.R.L. - WO2014/64149, 2014, A1
  • 6
  • [ 877151-43-4 ]
  • [ 1606995-47-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: Methyl pivalate; dibenzoyl peroxide; N-Bromosuccinimide / 3 h / 85 °C / Inert atmosphere 1.2: 3 h / 90 °C / Inert atmosphere 2.1: sulfuric acid; acetic acid / 9.5 h / 80 °C
Reference： [1]Current Patent Assignee: NERVIANO MEDICAL SCIENCES S.R.L. - WO2014/64149, 2014, A1
  • 7
  • [ 123-00-2 ]
  • [ 877151-43-4 ]
  • [ 1606995-44-1 ]
YieldReaction ConditionsOperation in experiment
40% Stage #1: 2-cyano-4-fluoro-6-methylbenzoic acid methyl ester With N-Bromosuccinimide; Methyl pivalate; dibenzoyl peroxide at 85℃; for 3h; Inert atmosphere; Stage #2: 4-(3-Aminopropyl)morpholine With triethylamine In acetonitrile at 90℃; for 3h; Inert atmosphere; 1.h 6-fluoro-2-(3-morpholin-4-yl-propyl)-3-oxo-2,3-dihydro-1H-isoindole-4-carbonitrile (IV) [n=3; R1=morpholin-4-yl; X=null, as m=0 and R2=null] To a solution of 2-cyano-4-fluoro-6-methyl-benzoic acid methyl ester (V) (208 mg, 1.07 mmol) in methyl pivalate (2 mL), N-bromosuccinimide (310 mg, 1.74 mmol) and benzoylperoxide (20 mg, 0.097 mmol) were added. The reaction mixture was stirred at 85°C under nitrogen atmosphere for 3 h. Crude was filtered on Gooch and washed with toluene. Volatiles were evaporated and the residue was dissolved in acetonitrile (3 mL). Triethylamine (0.41 mL, 2.9 mmol) and 3-morpholin-4-yl-propylamine (XIII) (140 mg, 0.97 mmol) were added and the reaction mixture was stirredat 90°C for 3 h. Crude was diluted with dichloromethane and washed with 15% ammonium hydroxide. The organicphase was dried over Na2SO4, filtered and evaporated. Column chromatography (gradient from chloroform/methanol:96/4 to chloroform/methanol: 94/6) afforded 6-fluoro-2-(3-morpholin-4-yl-propyl)-3-oxo-2,3-dihydro-i H-isoindole-4-carbonitrile (IV) (130 mg, 40% yield).1H NMR (400.5 MHz, CDCl3) ppm 1.87 (quintet, J = 7.1 Hz, 2H), 2.34 - 2.49 (m, 6H), 3.62 - 3.74 (m, 6H), 4.45 (s,2H), 7.42 (dd, JH-F = 7.3 Hz, JH-H = 2.0 Hz, 1 H), 7.47 (dd, JH-F = 8.3 Hz, JH-H = 2.0 Hz, 1 H).
Reference： [1]Current Patent Assignee: NERVIANO MEDICAL SCIENCES S.R.L. - WO2014/64149, 2014, A1 Location in patent: Page/Page column 27; 29
  • 8
  • [ 877151-43-4 ]
  • (1-cyclohexylpiperidin-4-yl)amine dihydrochloride [ No CAS ]
  • [ 1606995-46-3 ]
YieldReaction ConditionsOperation in experiment
30% Stage #1: 2-cyano-4-fluoro-6-methylbenzoic acid methyl ester With N-Bromosuccinimide; Methyl pivalate; dibenzoyl peroxide at 85℃; for 3h; Inert atmosphere; Stage #2: (1-cyclohexylpiperidin-4-yl)amine dihydrochloride With potassium carbonate In acetonitrile at 90℃; for 3h; Inert atmosphere; 2.h 2-(1-Cyclohexyl-piperidin-4-yl)-6-fluoro-3-oxo-2,3-dihydro-1H-isoindole-4-carbonitrile (IV) [R F; n m 0; Ripiperidin-4-yl; R2 = 1-cyclohexyl] To a solution of 2-cyano-4-fluoro-6-methyl-benzoic acid methyl ester (V) (208 mg, 1.07 mmol) in methyl pivalate (2 mL), N-bromosuccinimide (310 mg, 1.74 mmol) and benzoylperoxide (20 mg, 0.097 mmol) were added. The reaction mixture was stirred at 85°C under nitrogen atmosphere for 3 h. Crude was filtered and washed with toluene. Volatiles were evaporated and the residue was dissolved in acetonitrile (3 mL). Potassium carbonate (670 mg, 4.85 mmol)and i-cyclohexyl-piperidin-4-ylamine dihydrochloride monohydrate (XIII) (265 mg, 0.97 mmol) were added and the reaction mixture was stirred at 90°C for 3 h. Crude was diluted with dichloromethane and washed with 15% ammonium hydroxide. The organic phase was dried over Na2SO4, filtered and evaporated. Column chromatography (dichloromethane/methanol/ammonia solution, 7N in methanol: 97/2/i) afforded 2-(i -cyclohexyl-piperidin-4-yl)-6- fi uoro-3-oxo-2,3-dihydro-i H-isoindole-4-carbonitrile (IV) (100 mg, 30%).1H NMR (400.5 MHz, DMSO-d6) 6 ppm 1.02-1.13 (m, iH), 1.16-1.27 (m, 4 H), 1.55- 1.62 (m, 1 H), 1.68-1.80(br. s., 7 H), 2.23 - 2.39 (m, 3 H), 2.87 - 2.97 (m, 2 H), 3.95 (br. s., 1 H), 4.52 (s, 2 H), 7.86 (dd, JHF = 8.3, JHH = 2.2Hz, 1 H), 7.98 (dd, JHF = 9.3, JHH = 2.2 Hz, 1 H).HRMS (ESI+): calcd. for C20H25FN30 [M + H] 342.1976; found 342.1988
Reference： [1]Current Patent Assignee: NERVIANO MEDICAL SCIENCES S.R.L. - WO2014/64149, 2014, A1 Location in patent: Page/Page column 30; 31
  • 9
  • [ 321-21-1 ]
  • [ 877151-43-4 ]
Reference： [1]Patent: WO2014/64149,2014,A1
  • 10
  • [ 1048025-60-0 ]
  • [ 877151-43-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: potassium carbonate / N,N-dimethyl-formamide / 0.25 h 1.2: 2 h / 20 °C 2.1: N,N-dimethyl-formamide / 5 h / 110 °C
Reference： [1]Current Patent Assignee: NERVIANO MEDICAL SCIENCES S.R.L. - WO2014/64149, 2014, A1
  • 11
  • [ 877151-07-0 ]
  • copper(l) cyanide [ No CAS ]
  • [ 877151-43-4 ]
YieldReaction ConditionsOperation in experiment
70% In N,N-dimethyl-formamide; at 110℃; for 5h; A solution of <strong>[877151-07-0]4-fluoro-2-iodo-6-methyl-benzoic acid methyl ester</strong> (VI) (26.02 g, 88.48 mmol) in 260 mL of N,Ndimethylformamide was treated with copper(I) cyanide (12.18 g; 0.136 mol) and stirred at 11000 for 5 h. The darkcolored mixture was allowed to cool to about 60C, treated with 105 g of Celite 560 coarse (Fluka) under efficient stirring and diluted with ethyl acetate (250 mL). After cooling to room temperature, the mixture was slowly poured in 0.25N aqueous sodium hydroxide (500 mL) and then filtered. The reaction flask and the panel were washed with ethyl acetate (100 mL). The aqueous layer was separated and extracted twice with ethyl acetate (250 mL + 100 mL). The combined organic extracts were washed with brine (200 mL), dried over Na2SO4 and concentrated underreduced pressure to give 22.00 g of raw product as yellow solid. This material was crystallized from n-hexane (40 mL): after cooling to room temperature the solid was collected by filtration and the mother liquors were concentrated under reduced pressure. The solid residue so obtained was crystallized from n-hexane (20 mL) yielding, after filtration of the solids, a second crop of product. The combined crops (14.15 g) were finally purified by chromatography eluting in gradient from n-hexane / methyl-tert-butylether 9:1 to n -hexane / ethyl acetate 9:1. Afterevaporation of the fractions 12.0 g (70%) of 2-cyano-4-fluoro-6-methyl-benzoic acid methyl ester (V) were obtained.1H NMR (400.5 MHz, DMSO-d6) ppm 2.42 (s, 3H), 3.93 (s, 3H), 7.65 (dd, JHF 9.6, JHH 2.6 Hz, 1H), 7.85 (dd, JHF8.3, 2.6 Hz, 1H).
Reference： [1]Patent: WO2014/64149,2014,A1 .Location in patent: Page/Page column 30; 31
  • 12
  • [ 452-71-1 ]
  • [ 877151-43-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 6 steps 1.1: N-Bromosuccinimide / N,N-dimethyl-formamide / 20 °C 2.1: hydrogenchloride / water / 2 °C 2.2: 5 °C / pH Ca. 7 2.3: 5 - 70 °C 3.1: sulfuric acid / water / 150 °C 4.1: sodium nitrite; sulfuric acid / water / 1 h / 80 °C 4.2: 20 °C 5.1: potassium carbonate / N,N-dimethyl-formamide / 23 h / 20 °C 6.1: sodium carbonate; palladium diacetate / 1-methyl-pyrrolidin-2-one / 120 °C / Inert atmosphere; Sealed tube
Reference： [1]Current Patent Assignee: NERVIANO MEDICAL SCIENCES S.R.L. - WO2014/64149, 2014, A1
  • 13
  • [ 202865-77-8 ]
  • [ 877151-43-4 ]
Reference： [1]Patent: WO2014/64149,2014,A1

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