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[ CAS No. 114873-01-7 ] {[proInfo.proName]}

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Chemical Structure| 114873-01-7
Chemical Structure| 114873-01-7
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Quality Control of [ 114873-01-7 ]

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Product Details of [ 114873-01-7 ]

CAS No. :114873-01-7 MDL No. :MFCD00672522
Formula : C14H18FNO4 Boiling Point : -
Linear Structure Formula :- InChI Key :FPCCREICRYPTTL-NSHDSACASA-N
M.W : 283.30 Pubchem ID :2734492
Synonyms :

Calculated chemistry of [ 114873-01-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.43
Num. rotatable bonds : 7
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 71.3
TPSA : 75.63 ?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) : -6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.19
Log Po/w (XLOGP3) : 2.61
Log Po/w (WLOGP) : 2.77
Log Po/w (MLOGP) : 2.36
Log Po/w (SILICOS-IT) : 2.08
Consensus Log Po/w : 2.4

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.0
Solubility : 0.283 mg/ml ; 0.000998 mol/l
Class : Soluble
Log S (Ali) : -3.85
Solubility : 0.0402 mg/ml ; 0.000142 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.45
Solubility : 0.1 mg/ml ; 0.000354 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.87

Safety of [ 114873-01-7 ]

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 [ 114873-01-7 ]

* 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 [ 114873-01-7 ]

[ 114873-01-7 ] Synthesis Path-Downstream   1~10

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YieldReaction ConditionsOperation in experiment
100% To a well stirred solution of Boc-3-fluoro-L-phenylalanine (1.5 g, 5.3 mmol) in chloroform (30 mL), at ambient temperature, was added N, JV-carbonyldiimidazole (1.5 g, 9.3 mmol) as a solid. Carbon dioxide evolution was observed and the mixture was stirred at ambient temperature for 1.5 hours. A solution of -10ml Ammonia in 30 ml THF was added and the mixture was stirred for 10 minutes. The reaction mixture was poured into 250 ml water, acidified with sulfuric acid (^ pH 2) and extracted with chloroform (100 mL). The organic phase was dried over sodium sulfate and concentrated to give 1.5g white (quant.) product.Following all steps of the previous example (19), a 1:1 mixture of amides was obtained, which were purified using flash chromatography with ethyl acetate as the mobile phase.The solvent was removed under vacuum to give the less polar isomer A as a white solid (570 mg) with the following properties: MP: 135-139 0C; 1H NMR (300 MHz, CDCl3) delta 8.44 (IH, s), 7.61 (IH, s), 7.15-6.76 (5H, m), 5.94 (IH, dd, J = 5.4 and 10.5 Hz), 5.69 (IH, NH), 5.47 (IH, t, J = 6.0 Hz), 3.92-3.51 (4H, m) and 2.55-1.92 ppm (4H, m). The more polar isomer B was crystallized from AcOEt/MTBE to give a white solid (585 mg) with the following properties: MP: degradation > 191 0C; 1H NMR (300 MHz, CDCl3) delta 8.70 (IH, s), 7.75 (IH, s), 7.20-6.81 (4H, m), 6.12 (IH, NH), 5.82 (IH, dd, J = 8.1 and 9.6 Hz), 5.60 (IH, t, J = 5.7 Hz), 5.60 (IH, NH), 3.95-3.62 (4H, m) and 2.56-1.96 ppm (4H, m).
74% With ammonium carbonate; 1-hydroxybenzotriazol-hydrate; N-ethyl-N,N-diisopropylamine; HATU; In N,N-dimethyl-formamide; at 20℃; To a solution of Int-1 (1.5 g, 5.29 mmol) and DMF (15 mL), DIPEA (2.77mL, 15.9 mmol), HATU (3.02 g, 7.94 mmol), HOBt monohydrate (715 mg, 5.29 mmol) and ammonium carbonate (4.19 g, 52.9 mmol) were added and was allowed to stir at room temperature overnight. After completion of the reaction, the mixture was diluted with ether and the organic layer was washed with water (x2) followed by brine, dried using sodium sulfate, filtered and concentrated under reduced pressure to afford 1.1 g (74% yield) an off-white solid of Int-2. LCMS (+ESI) M+H+(-Boc) = 183.1. 1H NMR (400 MHz, CHLOROFORM-d) d = 7.30 - 7.26 (m, 1H), 7.02 (d, J = 7.8 Hz, 1H), 6.98 - 6.91 (m, 2H), 6.02 (br s, 1H), 5.60 (br s, 1H), 5.11 (br d, J = 8.0 Hz, 1H), 4.39 (br d, J = 6.0 Hz, 1H), 3.07 (m, 2H), 1.41 (s, 9H).
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YieldReaction ConditionsOperation in experiment
100% A mixture of L-2-AMINO-3- (3-FLUORO- phenyl)-propionic acid (20.0 g, 110 MMOL, 1 eq) in H20 (100 mL) was treated with NA2CO3 (16.2 g, 153 mmol, 1.4 eq) in H20 (40 mL) followed by 1,4-dioxane (100 mL) and cooled to 0 C. The BOZO was added and the reaction mixture was stirred at ambient temperature for 5 h after which the- dioxane was evaporated. H2O (125 mL) was then added and the mixture then washed with Et2O (2 x 100 mL). The aqueous phase was acidified with 10% citric acid followed by extraction with EtOAc (2 x 300 mL). The combined EtOAc layers were washed with H20 (2 x 150 mL), brine (150 mL), dried (Na2SO4) and concentrated to give the acid as a colorless, viscous oil which slowly solidified upon standing (31 G, QUANT). H NMR (CDC13) 7.33-7. 26 (m, 1H), 7.00-6. 91 (m, 3H), 4.96 (s, 1H), 4.62 (bs, 1H), 3.23 (dd, J=14, 5.3, 2H), 1. 44 (s, 9H) ; Anal CALCD for C14HL8NO4F : C, 59.36 ; H, 6.40 ; N, 4.94. Found: C, 59.29 ; H, 6.34 ; N, 4.90.
100% With sodium carbonate; In 1,4-dioxane; water; at 0 - 25℃; for 5h; A mixture of BOC-L-3-fluorophenylalanine 1 (20 g, 109 MMOL) in water was treated with sodium carbonate (16.2 g, 15.3 MMOL) in H20 (40 mL). 1,4-Dioxane (100 mL) was added, and the mixture cooled to 0 C. The BOC20 (28. 6 g, 120 MMOL) was added in one portion, and the mixture was maintained for 5 h at 25 C. The solvent was evaporated and H2O (125 mL) was added. The aqueous layer was washed with diethyl ether (2 x 100 mL). The ether layers were discarded, and the aqueous layer was acidified with a 10% citric acid solution. The mixture was then extracted with EtOAc (2 x 150 mL). The organic layers were combined, washed with H20 (2 x 150 mL), Brine (150 mL), dried (NA2SO4), filtered and evaporated to give the desire crude product 2 as a clear viscous oil. 30.9 9, 100%, ) which slowly solidified to a white solid at rt. 1H NMR (300 MHz, CDCl3) 8 7.33-7. 26 (M, 1H), 7.00-6. 91 (m, 3H), 4.96 (s, 1H), 4.62 (bs, 1H), 3.23 (dd, J= 14,5. 3 Hz, 2H), 1.44 (s, 9H) ppm; Anal CALCD for CR4HR8NO4F : C, 59.36 ; H, 6.40 ; N, 4.94. Found: C, 59.29 ; H, 6.34 ; N, 4.90.
97% With sodium hydrogencarbonate; In tetrahydrofuran; water;pH 9.0; 3-Fluoro-L-Phenylalanine (1 g, 5.46 mmol, Combi-blocks, Cat SS-0819, Lot L78093) was dissolved in THF (15 mL) and water (15 mL) and the pH of the solution was adjusted to 9 using saturated sodium bicarbonate solution. Di -tert- butyl -di carbonate (1.31 g, 6 mmol) was added to the solution slowly and was stirred overnight. After completion of the reaction, the pH of the solution was adjusted to 4 using 0.1 M HC1 and the aqueous layer was extracted with ethyl acetate. Combined organic layers were washed with water (x2) followed by brine, dried using sodium sulfate, filtered and concentrated under reduced pressure to afford 1.5 g (97% yield) off-white solid of the title product (Int-1). LCMS (+ESI) M+H+(-Boc)=l 84.1.
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  • 2-<i>tert</i>-butoxycarbonylamino-3-(3-fluoro-phenyl)-propionic acid benzotriazol-1-yl ester [ No CAS ]
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  • [1-(cyanomethyl-carbamoyl)-2-(3-fluoro-phenyl)-ethyl]-carbamic acid <i>tert</i>-butyl ester [ No CAS ]
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