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[ CAS No. 1759-53-1 ] {[proInfo.proName]}

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Chemical Structure| 1759-53-1
Chemical Structure| 1759-53-1
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Product Details of [ 1759-53-1 ]

CAS No. :1759-53-1 MDL No. :MFCD00001287
Formula : C4H6O2 Boiling Point : -
Linear Structure Formula :(C3H5)COOH InChI Key :YMGUBTXCNDTFJI-UHFFFAOYSA-N
M.W : 86.09 Pubchem ID :15655
Synonyms :
Chemical Name :Cyclopropanecarboxylic acid

Calculated chemistry of [ 1759-53-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.75
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 21.0
TPSA : 37.3 ?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) : -6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.93
Log Po/w (XLOGP3) : 0.63
Log Po/w (WLOGP) : 0.42
Log Po/w (MLOGP) : 0.09
Log Po/w (SILICOS-IT) : 0.48
Consensus Log Po/w : 0.51

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -0.7
Solubility : 17.0 mg/ml ; 0.197 mol/l
Class : Very soluble
Log S (Ali) : -0.99
Solubility : 8.85 mg/ml ; 0.103 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.25
Solubility : 154.0 mg/ml ; 1.79 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 1759-53-1 ]

Signal Word:Danger Class:8
Precautionary Statements:P501-P234-P264-P280-P390-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P406-P405 UN#:3261
Hazard Statements:H314-H290 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 1759-53-1 ]

* 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 [ 1759-53-1 ]

[ 1759-53-1 ] Synthesis Path-Downstream   1~11

  • 1
  • [ 6086-21-1 ]
  • [ 1759-53-1 ]
  • 5-cyclopropyl-1-methyl-1<i>H</i>-[1,2,4]triazole [ No CAS ]
  • 2
  • [ 37669-78-6 ]
  • [ 1759-53-1 ]
  • [ 918144-21-5 ]
YieldReaction ConditionsOperation in experiment
18% To a solution of <strong>[37669-78-6]ethyl 2,4-dimethylpyridine-3-carboxylate</strong> (0.59 g, 3.29 mmol) and cyclopropane carboxylic acid (1.2 ml (15.1 mmol) in 10% aqueous H2SO4 (3 ml) was added AgNO3 (154 mg, 0.91 mmol) followed by a solution of ammonium persulfate (1.541 g, 6.75 mmol) in water (6 ml) and the mixture stirred at room temperature overnight. The reaction was neutralized to pH 10 with saturated aqueous NH4OH (5 ml) and extracted with EtOAc (3 x 20 ml). The combined organic extracts were dried (Na2SO4), concentrated and purified by column chromatography on silica gel (Hexanes/EtOAc, 96:4 then 1:1 then 0:100) to afford desired 6-cyclopropyl-<strong>[37669-78-6]2,4-dimethyl-nicotinic acid ethyl ester</strong> (133 mg, 18%) as a clear oil along with recovered starting <strong>[37669-78-6]ethyl 2,4-dimethylpyridine-3-carboxylate</strong> (0.31 g). 1H NMR (CDCl3) delta 0.93-0.97 (m, 4H), 1.38 (t, 3H, J= 6 Hz), 1.92-2.02 (m, IH), 2.28 (s, 3H), 2.47 (s, 3H), 4.39 (q, 2H, J= 6 Hz), 6.73 (s, IH).
  • 3
  • [ 5754-35-8 ]
  • [ 50-00-0 ]
  • [ 1185859-77-1 ]
  • [ 1759-53-1 ]
  • C26H35N3O6 [ No CAS ]
  • 4
  • [ 302800-13-1 ]
  • [ 1759-53-1 ]
  • [ 1447910-80-6 ]
YieldReaction ConditionsOperation in experiment
3.3 g B) 6-Bromo-2-cyclopropy1-1-methyl-lH-benzimidazole A mixture of <strong>[302800-13-1]5-bromo-N-methyl-2-nitroaniline</strong> (4.2 g) , zinc (5.9 g) , NH4C1 (9.7 g) , MeOH (50 ml) and water (25 ml) was stirred at room temperature for 3 h. After removing MeOH, the mixture was neutralized- with saturated NaHC03 solution and extracted with EtOAc. The organic layer was separated, washed with water and brine, dried over MgS04 and concentrated in vacuo. To a solution of the residue in P0C13 (1.68 ml) was added cyclopropanecarboxylic acid (2.86 ml) at room temperature. The mixture was stirred at 120C for 3 h. After cooling to 0C, ice water and saturated NaHCC>3 solution were carefully added, and the mixture was extracted with EtOAc. The extract was washed with brine, dried over MgS0 , concentrated to give a brown solid. This solid was dissolved in 1 M HC1 and washed with EtOAc. The aqueous layer was basified with 4 M. NaOH, and extracted with EtOAc. The organic layer was washed with brine, dried over MgS04, and concentrated to give the title compound (3.3 g) as a brown solid. XH NMR (300 MHz, DMSO-d6) : δ 0.95-1.14 (4H, m) , 2.23 (1H, tt, J = 5.1, 7.9 Hz), 3.83 (3H, s) , 7.24 (1H, dd, J = 2.1, 8.5 Hz), 7.41 (1H, d, J = 8.7 Hz), 7.75 (1H, d, J = 1.9 Hz).
3.3 g B) 6-Bromo-2-cyclopropyl-1-methyl-1H-benzimidazole [0295] A mixture of <strong>[302800-13-1]5-bromo-N-methyl-2-nitroaniline</strong> (4.2 g), zinc (5.9 g), ammonium chloride (9.7 g) and methanol (50 mL) was stirred at room temperature for 3 hr. After removing the methanol, the obtained mixture was neutralized with saturated aqueous sodium hydrogen carbonate solution and extracted with ethyl acetate. The obtained organic layer was washed with water and brine, dried over magnesium sulfate and concentrated in vacuo. The obtained residue was dissolved in phosphorus oxychloride (1.68 mL), and cyclopropanecarboxylic acid (2.86 mL) was added to the solution at room temperature. The obtained mixture was stirred at 120C for 3 hr. After cooling the reaction mixture to 0C, ice water and saturated aqueous sodium hydrogen carbonate solution were carefully added dropwise, and the mixture was extracted with ethyl acetate. The obtained organic layer was washed with brine, dried over magnesium sulfate, and concentrated in vacuo. The obtained residue was dissolved in 1 N hydrochloric acid and washed with ethyl acetate. The aqueous layer was basified with 4 N sodium hydroxide and extracted with ethyl acetate. The obtained organic layer was washed with brine, dried over magnesium sulfate, and concentrated in vacuo to give the title compound (3.3 g) as a brown solid. 1H NMR (300 MHz, DMSO-d6): δ 0.95-1.14 (4H, m), 2.23 (1H, tt, J = 7.9, 5.1 Hz), 3.83 (3H, s), 7.24 (1H, dd, J = 8.5, 2.1 Hz), 7.41 (1H, d, J = 8.7 Hz), 7.75 (1H, d, J = 1.9 Hz)
  • 5
  • [ 436-77-1 ]
  • [ 1759-53-1 ]
  • 7-O-cyclopropyl fangchinoline [ No CAS ]
YieldReaction ConditionsOperation in experiment
52% With dmap; N-ethyl-N,N-diisopropylamine; diisopropyl-carbodiimide; In dichloromethane; at 40℃; for 2h; To dichloromethane (2 mL) were added fangehinoline (80 mg, 0.13 mmol) and eyelopropaneearboxylie acid (17 mg, 0.2 mmol), followed by N,N?-diisopropylearbodiimide (34 mg, 0.26 mmol), 4-dimethylaminopyridine (16 mg, 0.26 mmol) and N,N-diisopropylethylamine (34 mg, 0.26 mmol). The reaction solution was heated up to 40 C. and stirred for 2 hours. After the reaction was completed, dichloromethane (20 mL) was added to the reaction solution, whieh was then washed with saturated salt solution. The separated organie phase was dried with anhydrous sodium sulfate and rotayapped. The resulted erude produet was separated and purifed tbrough preparatiye thin layer ebromatography to giye an off-white powdery eompound BS-EC-304 (54.7 mg, yield 52%). LC-MS: retentiontime: 0.80 min (100.0%); mlz 677 [M÷H], 338 [?2M+H]+. 1?H NMR (301 MHz, partial assignment of signals in CDC13) 6 2.52 (s, 3H, N-CH3), 2.77 (s, 3H, N-CH3), 3.45 (s, 3H, 6?-OCH3), 3.85 (s, 3H, 6-OCH3), 3.93 (s, 3H, 12-OCH3), 5.99 (s, 1H, 8?-H), 6.29 (m, 1H, 11?-H), 6.40 (s, 1H, H-benzene ring), 6.48 (s, 1H, H-benzene ring), 6.56 (s, 1H, H-benzene ring), 6.87 (m, 1H, H-benzene ring), 6.90 (d, 1H, J 8.1 Hz, H-benzene ring), 6.95-7.13 (m, 4H, H-benzene ring), 7.13 (d, 1H, J 8.7 Hz, 13?-H), 7.36 (d, 1H, J 8.7 Hz, 14?-H).
52% With dmap; N-ethyl-N,N-diisopropylamine; diisopropyl-carbodiimide; In dichloromethane; at 40℃; for 2h; Example 3: The synthesis of compound BS-FC-304[0114] To dichloromethane (2 mL) were added <strong>[436-77-1]fangchinoline</strong> (80 mg , 0.13 mmol) and cyclopropanecarboxylic acid (17 mg, 0.2 mmol), followed by N,N'-diisopropylcarbodiimide (34 mg, 0.26 mmol), 4-dimethylaminopyridine (16 mg, 0.26 mmol) and N,N-diisopropylethylamine (34 mg, 0.26 mmol). The reaction solution was heated up to 40C and stirred for 2 hours. After the reaction was completed, dichloromethane (20mL) was added to the reaction solution, which was then washed with saturated salt solution. The separated organic phase was dried with anhydrous sodium sulfate and rotavapped. The resulted crude product was separated and purifed through preparative thin layer chromatography to give an off-white powdery compound BS-FC-304 (54.7mg, yield 52%). LC-MS: retention time: 0.80 min (100.0%); m/z 677 [M+H]+, 338 [1/2M+H]+. 1H NMR (301 MHz, partial assignment of signals in CDCl3) delta 2.52(s, 3H, N-CH3), 2.77(s, 3H, N-CH3), 3.45(s, 3H, 6'-OCH3), 3.85(s, 3H, 6-OCH3), 3.93(s, 3H, 12-OCH3), 5.99(s, 1H, 8'-H), 6.29(m, 1H, 11'-H), 6.40(s, 1H, H-benzene ring), 6.48(s, 1H, H-benzene ring), 6.56(s, 1H, H-benzene ring), 6.87(m, 1H, H-benzene ring), 6.90(d, 1H, J=8.1Hz, H-benzene ring), 6.95-7.13(m, 4H, H-benzene ring), 7.13(d, 1H, J=8.7 Hz, 13'-H), 7.36(d, 1H, J=8.7 Hz, 14'-H).
  • 6
  • [ 910543-72-5 ]
  • [ 1759-53-1 ]
  • N-(5-bromo-1-methyl-2-oxo-1,2-dihydropyridin-3-yl)cyclopropanecarboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
72% With N-ethyl-N,N-diisopropylamine; HATU; In dichloromethane; at 25℃; for 5h; Step 1 : N-(5-bromo-l-methyl-2-oxo-l,2-dihydropyridin-3-yl)cyclopropanecarboxamide 102a To a mixture of cyclopropanecarboxylic acid (180 mg, 2.0 mmol), HATU (570 mg, 1.5 mmol) and DIPEA (390 mg, 3.0 mmol) in DCM (8 mL) was added 3-amino-5-bromo-l- methylpyridin-2(lH)-one (230 mg, 1.12 mmol). The reaction mixture was stirred at 25C for 5 hours. The resulting mixture was evaporated under reduced pressure and the residue was purified on a silica- gel column chromatography eluting with 20:1 DCM/methanol to afford the 102a (220 mg, 72%). MS-ESI: [M+H]+ 270.1
  • 7
  • [ 337915-79-4 ]
  • [ 1759-53-1 ]
  • [ 1447910-80-6 ]
YieldReaction ConditionsOperation in experiment
3.3 g With trichlorophosphate; at 120℃; for 3h; A mixture of 12a (4.20 g, 18.2 mmol), zinc (5.94 g, 90.9 mmol), NH4Cl (9.7 g, 182 mmol), MeOH (50 mL), and water (25 mL) was stirred at rt for 3 h. After MeOH was removed by evaporation, the mixture was neutralized with satd NaHCO3 solution and extracted with EtOAc. The organic layer was separated, washed with water and brine, dried over MgSO4, and concentrated in vacuo. Then the residue was dissolved in POCl3 (1.68 mL, 18.0 mmol) and cyclopropanecarboxylic acid (2.86 mL, 36.0 mmol) was added to the mixture at rt. The mixture was stirred at 120 C for 3 h. After cooling to 0 C, ice water and satd NaHCO3 solution were carefully added, and the mixture was extracted with EtOAc. The extract was washed with brine, dried over MgSO4, concentrated to give a brown solid. This solid was dissolved in 1 N HCl solution and washed with EtOAc. The aqueous layer was basified with 4 N NaOH solution and extracted with EtOAc. The organic layer was washed with brine, dried over MgSO4, and concentrated to give the title compound (3.3 g, 72%) as a brown solid. 1H NMR (300 MHz, DMSO-d6) delta 0.95-1.14 (4H, m), 2.23 (1H, tt, J = 7.9, 5.1 Hz), 3.83 (3H, s), 7.24 (1H, dd, J = 8.5, 2.1 Hz), 7.41 (1H, d, J = 8.7 Hz), 7.75 (1H, d, J = 1.9 Hz). 13C NMR (101 MHz, DMSO-d6) delta 7.0, 8.4, 29.5, 112.4, 113.4, 119.6, 123.9, 137.2, 141.1, 157.9. Anal. Calcd for C11H11BrN2: C, 52.61; H, 4.42; N, 11.16. Found: C, 52.37; H, 4.31; N, 11.14.
With trichlorophosphate; at 120℃; for 3h; [000849j To a stirred solution of compound 3 (1 g, 1 eq) in POC13 (2 mL), cyclopropane carboxylic acid (0.5 mL) were added. The resulting reaction mixture was heated at 120 C for 3h. The progress of the reaction was monitored by TLC. After completion of the reaction, the reaction mixture was quenched with saturated sodium bicarbonate solution and extracted with ethyl acetate (3 X 20 mL). Combined organic extracts were washed with brine, dried over anhydrous sodium sulfate and evaporated under reduced pressure. The crude product was purified by column chromatography on silica gel 100-200 mesh using 20% EtOAc-hexane to afford the title compound 4. LCMS (mlz): 250.95 (M + 1).
  • 8
  • [ 121148-00-3 ]
  • [ 1759-53-1 ]
  • tert-butyl (2S,4R)-2-methoxycyclopropylcarbonyl-4-carboxamidopyrrolidine-1-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
80% With 1-hydroxy-7-aza-benzotriazole; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine; In dichloromethane; at 0 - 20℃; for 10h;Inert atmosphere; A mixture of cyclopropanecarboxylic acid (116 mg, 1.35 mmol) , (2S, 4R) -1-tert-butyl 2-methyl 4-aminopyrrolidine-1, 2-dicarboxylate (220 mg, 0.90 mmol) , EDCI (345 mg, 1.80 mmol) and HOAT (245 mg, 1.80 mmol) in DCM (25 mL) was stirred at 0 , and DIPEA (0.47 mL, 2.70 mmol) was added dropwise. After the addition, the mixture was stirred at rt for 10 h and washed with water (10 mL × 3) . The organic layer was dried over anhydrous Na2SO4 and concentrated. The residue was purified by silica gel chromatography eluted with Petroleum ether/EtOAc (v/v) 3/2 to give (2S, 4R) -1-tert-butyl 2-methyl 4- (cyclopropanecarboxamido) pyrrolidine-1, 2-dicarboxylate as colorless liquid (225 mg, 80) .1H NMR (400 MHz, CDCl3) : delta ppm 5.86 (d, J 42.0 Hz, 1H) , 4.54 (br. s, 1H) , 4.27-4.44 (m, 1H) , 3.73-3.81 (m, 1H) , 3.73 (s, 3H) , 3.25-3.45 (m, 1H) , 2.13-2.32 (m, 1H) , 1.45 (d, J 18.2 Hz, 9H) , 1.28-1.35 (m, 1H) , 0.93-0.98 (m, 2H) , 0.71-0.78 (m, 2H) and MS-ESI: m/z 213.30 [M+H-100] +.
  • 9
  • [ 600-05-5 ]
  • [ 75-36-5 ]
  • [ 1759-53-1 ]
YieldReaction ConditionsOperation in experiment
96% Under the protection of nitrogen, the polishing aridic 1.5mol in adding ether to zinc filings, for 10 C adding cuprous chloride activation 5 hours, after the completion of activation, the 20 C dropping under 1mol the 2,3- two bromo-propionic acids, after dripping, thermal insulation reflux 6 hours, cooling to 20 C; then under the protection of nitrogen, heat insulation will 1.2mol methylene triphenyl phosphorane dissolved in 2-6 equivalents of ethyl ether, in and to the reaction liquid, gradually heated up to reflow, prepared cyclopropanecarboxylic acid. GC analysis of the raw material b curafume remaining 1% the following as, filtering, the liquid pressure reducing distillation recovery ether, acidified for, after laminating, extracting with chloroform the cyclopropanecarboxylic acid in the aqueous layer, the organic phase combined, after the solvent is distilled, crude rectified to obtain cyclopropanecarboxylic acid, yield 96%.
  • 10
  • [ 302348-51-2 ]
  • [ 1759-53-1 ]
  • C17H24BNO4 [ No CAS ]
  • 11
  • [ 325142-82-3 ]
  • [ 1759-53-1 ]
  • (1R,2S)-2-(3-(trifluoromethyl)phenyl)cyclopropane-1-carboxylic acid [ No CAS ]
  • 2-(3-(trifluoromethyl)phenyl)cyclopropane-1-carboxylic acid [ No CAS ]
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