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[ CAS No. 849217-48-7 ] {[proInfo.proName]}

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Chemical Structure| 849217-48-7
Chemical Structure| 849217-48-7
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Product Details of [ 849217-48-7 ]

CAS No. :849217-48-7 MDL No. :MFCD11226313
Formula : C11H10FNO3 Boiling Point : -
Linear Structure Formula :- InChI Key :PFMAFXYUHZDKPY-UHFFFAOYSA-N
M.W : 223.20 Pubchem ID :21081530
Synonyms :

Calculated chemistry of [ 849217-48-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.27
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 54.53
TPSA : 66.4 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.57
Log Po/w (XLOGP3) : 1.79
Log Po/w (WLOGP) : 1.8
Log Po/w (MLOGP) : 1.45
Log Po/w (SILICOS-IT) : 1.75
Consensus Log Po/w : 1.67

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.37
Solubility : 0.963 mg/ml ; 0.00431 mol/l
Class : Soluble
Log S (Ali) : -2.8
Solubility : 0.351 mg/ml ; 0.00157 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.88
Solubility : 0.296 mg/ml ; 0.00133 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.39

Safety of [ 849217-48-7 ]

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 [ 849217-48-7 ]

* 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 [ 849217-48-7 ]

[ 849217-48-7 ] Synthesis Path-Downstream   1~8

  • 1
  • [ 849217-48-7 ]
  • [ 123-30-8 ]
  • [ 849217-60-3 ]
YieldReaction ConditionsOperation in experiment
88% With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In N,N-dimethyl acetamide; will1- (3-Dimethylaminopropyl) -3-ethylcarbodiimide hydrochloride(5.15 g, 26.9 mmol)Aminophenol (2.93 g, 26.9 mmol) and1- (4-fluorophenylcarbamoyl) cyclopropanecarboxylic acid (5.00 g, 22.4 mmol)In N, N-dimethylacetamide (30 mL).The reaction was stirred until the reaction was complete and the mixture was poured into saturated aqueous sodium bicarbonate(200 ml) and stirred for 1 hour.The residue was filtered, washed with water (50 ml) and then with chloroform (50 ml)Drying tooN- (4-fluorophenyl) -N'-(4-hydroxyphenyl) -cyclopropane-1,1-dicarboxamide(6.22 g, yield: 88%).
88% With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In ISOPROPYLAMIDE; at 20℃; for 3h; To a solution of 4-aminophenol (2.93 g, 26.9 mmol) and 1- (4-FLUORO-PHENYLCARBAMOYL)-CYCLOPROPANECARBOXYLIC acid (5.00 g, 22.4 mmol) in DMA (30 mL) was added EDCI (5.15 g, 26.9 mmol). The mixture was stirred vigorously until the reaction was complete (-3 h). With vigorous stirring, the reaction mixture was then poured into a flask containing sat. aqueous NAHCO3 solution (200 mL). The stirring was continued for 1 h. The resulting suspension was then filtered. The solid was washed with water (50 mL), chloroform (50 ML) and dried under vacuum, affording 1- (4-FLUORO- phenylcarbamoyl) -cyclopropanecarboxylic acid (6.22g, 88% yield) as a powder (>95% purity by HPLC AND 1H NMR).
87.9% With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In N,N-dimethyl-formamide; at 20℃; for 3h; General procedure: To a solution of the intermediate 9 (1.0g, 4.48mmol) and substituted aminophenol (5.38mmol) in DMF (15mL) was added EDCI (1.03g, 5.38mmol). The solution was stirred at room temperature for 3h. Then water (50mL) was added to precipitate white solid, adjusting pH to 4.0-5.0 by 1M HCl. The white solid was filtered off, washed and dried in vacuum to afford 10a-b [45]. 5.3.1 N-(4-fluorophenyl)-N-(4-hydroxyphenyl)cyclopropane-1,1-dicarboxamide (10a) Yield: 87.9%; MS (ESI) m/z: 315.4 [M+H]+. 1H NMR (400MHz, DMSO-d6) delta: 10.17 (s, 1H, CONH), 9.73 (s, 1H, CONH), 9.23 (s, 1H, OH), 7.83-6.68 (m, 8H, Ar-H), 1.48 (s, 4H, CH2CH2).
85% With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In N,N-dimethyl acetamide; at 20℃; for 4h; General procedure: To a solution of 3a-k (6.40 mmol) in MeOH/H2O (30 mL,1:1=V:V), lithium hydroxide (230 mg, 9.6 mmol) was added, whichwas stirredat room temperature for 2 h. The pH value was then adjustedto 3 with dilute hydrochloric acid, and a large amount of solid wasprecipitated, which was filtered and dried to give an off-white solid (4a-k). The next step was carried out without purification of these products.A mixture of 4a-k (1 mmol), aminophenol (1 mmol), and 3-(ethyliminomethyleneamino)-N,N- dimethyl-propan-1-amine (1 mmol) in 10 mLDMA, was stirred at room temperature for 4 h. The reaction mixturewas monitored by TLC. After the starting material disappeared, thewater was added and the product was extracted with ethyl acetate andthe solvent was then evaporated. Finally, the product was separated bycolumn chromatography to give a pure product (5a-k).

  • 2
  • [ 168268-00-6 ]
  • [ 849217-48-7 ]
  • [ 849217-57-8 ]
YieldReaction ConditionsOperation in experiment
98% With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In dichloromethane; at 20℃; for 1h; Toa stirred mixture of 4-benzyloxy-3-fluoro-phenylamine (33.7 g, 155.3mmol),1-(4-fluoro-phenylcarbamoyl)-cyclopropanecarboxylic acid (38.13 g, 170.8mmol)and anhydrous dichloromethane (600 ml) was added EDCI (44.7 g, 233.9mmol) inportions. After stirring at RT for 1 h, the reaction mixture was diluted withsaturated sodium bicarbonate (400 ml) and stirred for 30 minutes. Theprecipitate was filtered and air dried to give the 1st crop of product. Thebiphasic filtrate was separated, and the organic phase was washed with brine(300 ml), dried over sodium sulfate, and concentrated. The residue was taken upin DCM (100 ml), stirred for 15 minutes, and filtered to give a 2nd crop ofproduct. The combined yield of cyclopropane-1,1-dicarboxylicacid(4-benzyloxy-3-fluoro-phenyl)-amide(4-fluoro-phenyl)-amide was 64.5 g(98%). Cyclopropane-1,1-dicarboxylic acid(4-benzyloxy-3-fluoro-phenyl)-amide(4-fluoro-phenyl)-amide, yield 64.5 g (98%)
98% With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In dichloromethane; at 20℃; for 1h; To a stirred mixture of 4-benzyloxy-3-fluoro-phenylamine (33.7 g, 155.3mmol), 1-(4-fluoro-phenylcarbamoyl)-cyclopropane carboxylic acid (38.13 g, 170.8mmol) and anhydrous DCM (600 ml) was added EDCI (44.7 g, 233.9mmol) in portions. After stirring at r.t. for 1 h, the reaction mixture was diluted with saturated sodium bicarbonate (400 ml) and stirred for 30 minutes. The precipitate was filtered and air dried to give the 1st crop of product. The biphasic filtrate was separated, and the organic phase was washed with brine (300 ml), dried over anhydrous sodium sulfate, and concentrated. The residue was taken up in DCM (100 ml), stirred for 15 minutes, and filtered to give a 2nd crop of product. The combined yield of Cyclopropane-1,1-dicarboxylic acid (4-benzyloxy-3-fluoro-phenyl)-amide(4-fluoro-phenyl)-amide 64.5 g, yield: 98%. 1H-NMR (300MHz, CDCl3) delta: 8.9 (m, 2H), 7.35-7.18 (m, 8H), 6.95-6.85 (m, 4H), 5.03 (s,2H), 1.53(s, 2H).
98% With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In dichloromethane; at 20℃; for 1h; To a stirred mixture of 4-benzyloxy-3-fluoro-phenylamine (155.3 mmol, 33.7 g), 1- (4-FLUORO-PHENYLCARBAMOYL)-CYCLOPROPANECARBOXYLIC acid (170.8 mmol, 38.13 g) and anhydrous dichloromethane (600 ml) was added EDCI (233.9 mmol, 44.7 g) in portions. After stirring at RT for 1 hr, the reaction mixture was diluted with saturated sodium bicarbonate (400 ml) and stirred for 30 minutes. The precipitate was filtered and air dried to give the 1ST CROP of product. The biphasic filtrate was separated, and the organic phase was washed with brine (300 ml), dried over sodium sulfate, and concentrated. The residue was taken up in DCM (100 ml), stirred for 15 minutes, and filtered to give a 2ND crop of product. The combined yield of cyclopropane-1, 1- dicarboxylic acid (4-benzyloxy-3-fluoro-phenyl) -amide (4-fluoro-phenyl) -amide was 64.5 g (98%).
  • 3
  • [ 849217-48-7 ]
  • [ 1350377-66-0 ]
  • N-(4-(3-amino-1H-indazol-4-yl)-3-methoxyphenyl)-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide [ No CAS ]
  • 4
  • [ 849217-48-7 ]
  • [ 1350377-66-0 ]
  • C24H28BFN2O5 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With triethylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; In dichloromethane; at 0 - 20℃; General procedure: To a mixture of 6d (40 mg, 0.178 mmol) and 7 (40 mg, 0.178 mmol) dissolved in 3 mL of DCM in ice-bath, HATU (122 mg, 0.320 mmol) was added. After stirring for 10 min, TEA (25 μL, 0.178 mmol) was dropped. The reaction was warmed to the room temperature and stirred overnight. After the completion of the reaction, the mixture was diluted with DCM (40 mL) and washed with water (3 * 20 mL) followed by brine (20 mL), dried over sodium sulfate, filtered, and evaporated. The crude product was purified by chromatograph (0-3% MeOH/DCM) to give the title compound 8d as a white solid (55 mg, 72%).
  • 5
  • [ 849217-48-7 ]
  • [ 1218790-22-7 ]
  • C27H28BFN2O4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With triethylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; In dichloromethane; at 0 - 20℃; General procedure: To a mixture of 6d (40 mg, 0.178 mmol) and 7 (40 mg, 0.178 mmol) dissolved in 3 mL of DCM in ice-bath, HATU (122 mg, 0.320 mmol) was added. After stirring for 10 min, TEA (25 muL, 0.178 mmol) was dropped. The reaction was warmed to the room temperature and stirred overnight. After the completion of the reaction, the mixture was diluted with DCM (40 mL) and washed with water (3 * 20 mL) followed by brine (20 mL), dried over sodium sulfate, filtered, and evaporated. The crude product was purified by chromatograph (0-3% MeOH/DCM) to give the title compound 8d as a white solid (55 mg, 72%). 4.7.21 N-(4-(3-Amino-1H-indazol-4-yl)naphthalen-1-yl)-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (31) First, the key intermediate 30 was prepared by treating compounds 29 and 6d according to a procedure similar to that of preparation of compound 8d. The title compound 31 was then prepared as a white solid from 17 and 30 following a procedure similar to that of preparation of compound 28d in 38% yield in two steps. Mp: 184-186 C. 1H NMR (300 MHz, DMSO-d6) delta: 11.76 (s, 1H), 10.73 (s, 1H), 10.25 (s, 1H), 8.11 (d, J = 8.4 Hz, 1H), 7.89 (d, J = 7.8 Hz, 1H), 7.68 (dd, J = 8.3, 4.9 Hz, 2H), 7.62-7.55 (m, 1H), 7.52-7.43 (m, 3H), 7.39-7.34 (m, 2H), 7.19 (t, J = 8.8 Hz, 2H), 6.84 (dd, J = 4.5, 3.3 Hz, 1H), 3.78 (s, 2H), 1.70-1.60 (m, 4H); 13C NMR (126 MHz, DMSO-d6) delta: 169.2, 158.4 (d, J = 240.7 Hz), 148.2, 141.6, 134.9 (d, J = 2.3 Hz), 134.2, 133.4, 133.0, 132.2, 127.8, 126.7, 126.6, 126.3 (2), 126.1, 122.8, 122.7 (d, J = 7.6 Hz), 121.3, 120.0, 115.2 (d, J = 22.1 Hz), 112.3, 109.3, 30.3, 16.6; MS (ESI, m/z): 480.3 [M+H]+; HRMS (ESI) calcd for C28H22FN5NaO2 [M+Na]+: 502.1655; found: 502.1646.
  • 6
  • [ 849217-48-7 ]
  • [ 1218790-22-7 ]
  • N-(4-(3-amino-1H-indazol-4-yl)naphthalen-1-yl)-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide [ No CAS ]
  • 7
  • [ 849217-48-7 ]
  • [ 849217-60-3 ]
  • 8
  • [ 6914-71-2 ]
  • [ 849217-48-7 ]
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; ;