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[ CAS No. 145689-41-4 ] {[proInfo.proName]}

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Chemical Structure| 145689-41-4
Chemical Structure| 145689-41-4
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Quality Control of [ 145689-41-4 ]

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Product Details of [ 145689-41-4 ]

CAS No. :145689-41-4 MDL No. :MFCD00040968
Formula : C8H6F2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :UXSQXUSJGPVOKT-UHFFFAOYSA-N
M.W : 172.13 Pubchem ID :520772
Synonyms :

Calculated chemistry of [ 145689-41-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 37.9
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) : -6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.45
Log Po/w (XLOGP3) : 1.6
Log Po/w (WLOGP) : 2.43
Log Po/w (MLOGP) : 2.52
Log Po/w (SILICOS-IT) : 2.39
Consensus Log Po/w : 2.08

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.15
Solubility : 1.21 mg/ml ; 0.00703 mol/l
Class : Soluble
Log S (Ali) : -1.99
Solubility : 1.74 mg/ml ; 0.0101 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.73
Solubility : 0.321 mg/ml ; 0.00187 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.66

Safety of [ 145689-41-4 ]

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 [ 145689-41-4 ]

* 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 [ 145689-41-4 ]

[ 145689-41-4 ] Synthesis Path-Downstream   1~11

  • 1
  • [ 1489-53-8 ]
  • [ 105-56-6 ]
  • [ 85068-28-6 ]
  • [ 145689-41-4 ]
  • 2
  • [ 530-62-1 ]
  • [ 145689-41-4 ]
  • 2-(2,3-difluoro-phenyl)-1-imidazol-1-yl-ethanone [ No CAS ]
  • 3
  • [ 951-87-1 ]
  • [ 145689-41-4 ]
  • N-((1R,2S)-2-Amino-1,2-diphenyl-ethyl)-2-(2,3-difluoro-phenyl)-acetamide [ No CAS ]
  • 4
  • [ 145689-41-4 ]
  • (4S,5R)-2-(2,3-Difluoro-benzyl)-4,5-diphenyl-4,5-dihydro-1H-imidazole [ No CAS ]
  • 5
  • [ 145689-41-4 ]
  • [ 797784-36-2 ]
  • 6
  • [ 145689-41-4 ]
  • [ 808144-32-3 ]
YieldReaction ConditionsOperation in experiment
80% With thionyl chloride; In dichloromethane; water; 1) Preparation of (2,3-difluorophenyl)acetyl chloride (1) 1.0 mole of <strong>[145689-41-4](2,3-difluorophenyl)acetic acid</strong> is dissolved in dichloromethane and 1.1 mole of thionyl chloride is added. The mixture is heated to 35 C. and stirred for 4 hours. After completion of the reaction, water is added. The resulting compound is extracted with dichloromethane, dried over MgSO4, and filtered. The solvent is evaporated to yield the target compound. (yield 80%) GC mass data: m/z 193 (>99%)
With oxalyl dichloride; Example 1 2-(2, 3-DIFLUORO-PHENYL)-1-(LN-PYRROLO [2, 3-B] PYRIDIN-3-Y L)-ETHANONE : Method A: (X =F) [0198] To 7-azaindole (1 g, 8.5 mmol) and AlCl3 (1.2 g, 9.0 mmol) in methlene chloride at 0C was added (2,3-difluorophenyl)-acetyl chloride [prepared by treating (2,3-difluoro-phenyl)-acetic acid (1.5 mg, 8.72 mmol) with oxalyl chloride (0.90 mL) ] in methlene chloride. After stirring at room temperature for 2 hours, the solution was poured into ice water and extracted with methlene chloride, dried (NA2S04), and concentrated to give 300 mg (13% yield) of title compound used without purification. LCMS Rt= 3. 00 minutes, MH 273.1, M-271. 1.
  • 7
  • [ 1131604-85-7 ]
  • [ 145689-41-4 ]
  • C14H8BrF2N3O [ No CAS ]
YieldReaction ConditionsOperation in experiment
With lithium hexamethyldisilazane; In tetrahydrofuran; at 0℃; Reagents and Conditions: (a) (i) LHMDS, THF - 78 C, (ii) diethyl oxalate; (b) H2NNH2, (I-PRO) 4TI, CH2CL2 ; (c) NMP, Microwave (250 C, 5 mins. ); (d) LHMDS, 2, 3-DIFLUOROACETIC ACID, THF, 0 C; (e) (i) Bredereck's reagent, THF, reflux, (ii) hydroxylamine hydrochloride, NaOAc, THF, reflux.
  • 8
  • [ 1218764-82-9 ]
  • [ 145689-41-4 ]
  • C14H8F3N3O [ No CAS ]
YieldReaction ConditionsOperation in experiment
With lithium hexamethyldisilazane; In tetrahydrofuran; at 0℃; Reagents and Conditions: (a) (i) LHMDS, THF-78 C, (ii) diethyl oxalate; (b) H2NNH2/ (I-PRO) 4Ti, CH2C12 ; (c) NMP, Microwave (250 C, 5 mins. ); (d) LHMDS, 2, 3-DIFLUOROACETIC ACID, THF, 0 C; (e) (i) Bredereck's reagent, THF, reflux, (ii) hydroxylamine hydrochloride, NaOAc, THF, reflux ; (f) HNRIR2, NMP.
  • 9
  • [ 851078-65-4 ]
  • [ 145689-41-4 ]
  • [ 851078-66-5 ]
YieldReaction ConditionsOperation in experiment
2-(2,3-Difluoro-phenyl)-1-[2-(2,5-dihydro-pyrrole-1-carbonyl)-1H-imidazol-4-yl]-ethanone: To a mixture of 2-(2,5-dihydro-pyrrole-1-carbonyl)-1H-imidazole-4-carboxylic acid ethyl ester (100 mg, 0.43 mmol) and <strong>[145689-41-4](2,3-difluoro-phenyl)acetic acid</strong> (75 mg, 0.44 mmol) in anhydrous THF (5 mL) was added LDMS (1.0M in THF, 1.5 mL, 1.5 mmol) at -78 C. After addition of LDMS, the dry-ice bath was removed and the reaction was stirred at ambient temperature for 6 hours. To this reaction mixture was added 1 mL of sat. NH4Cl solution and EtOAc then the organic layer was separated and dried over MgSO4. After removal of solvent, the residue was washed with water to afford the title compound as a yellow solid. This crude product was used directly for the next step without further purification. MS (ES+): m/e=318.2 (M+H); Rt=3.21 minutes.
  • 10
  • [ 145689-41-4 ]
  • [ 141428-47-9 ]
  • [ 875003-88-6 ]
YieldReaction ConditionsOperation in experiment
With sulfuric acid; nitric acid; In water; at -10 - -5℃; for 0.25h; Step 1: Preparation of (2,3-difluoro-5-nitrophenyl)acetic acid <strong>[145689-41-4](2,3-Difluoro-phenyl)-acetic acid</strong> (5 g, 0.0290 mol) is dissolved in concentrated sulfuric acid (20 ml) and the resulting solution cooled to -10 C. with vigorous stirring. A solution of nitric acid (1.88 ml, 69.3%, 0.0290 mol) and sulfuric acid (2 ml) is added dropwise at a rate such that the temperature remains below -5 C. The thickened slurry is stirred for 15 minutes and then poured on ice. The resulting white precipitate is filtered and dried under vacuum (6.3 g, 99%) and consists of a 50/50 mixture of 5 and 6-NO2 regioisomers suitable for use directly in the next step.
With sulfuric acid; nitric acid; In concentrated sulfuric acid; at -10 - -5℃; for 0.25h; Step 1a: Preparation of (2,3-difluoro-5-nitrophenyl)acetic acid (12) <strong>[145689-41-4](2,3-Difluoro-phenyl)-acetic acid</strong> (11, 5 g, 0.0290 mol) is dissolved in concentrated sulfuric acid (20 ml) and the resulting solution cooled to -10 C. with vigorous stirring. A solution of nitric acid (1.88 ml, 69.3%, 0.0290 mol) and sulfuric acid (2 ml) is added dropwise at a rate such that the temperature remains below -5 C. The thickened slurry is stirred for 15 minutes and then poured on ice. The resulting white precipitate is filtered and dried under vacuum (6.3 g, 99%) and consists of a 50/50 mixture of 5 and 6-NO2 regioisomers suitable for use directly in the next step.
With sulfuric acid; nitric acid; In water; at 0℃; for 0.416667h; Example 15 Preparation of N-[(5S)-3-(9-fluoro-l-methyl-2-oxo-l,2,4,5-tetrahydro-3,l- benzoxazepin-7-yl)-2-oxo-l,3-oxazolidin-5-yl]methyl}acetamideStep 1: Preparation of {2-[benzyl(methyl)amino] -3 -fluoro-5-nitrophenyl} acetic acid.; To a cold (-100C) solution of <strong>[145689-41-4](2,3-difluorophenyl)acetic acid</strong> (40.0 g, 232 mmol) in concentrated sulfuric acid (120 mL) is added a cold mixture (00C) of nitric acid (21 mL, 70% <n="38"/>aqueous, 0.33 mol) and concentrated sulfuric acid (40 mL) over 5 min. After 20 min, the mixture is poured into ice water (1 L) and extracted with CH2Cl2 (3x300 mL). The combined organic layers are washed by brine, dried (Na2SO4), filtered and concentrated to provide a mixture of (2,3-difluoro-5-nitrophenyl)acetic acid and (2,3-difluoro-6-nitrophenyl)acetic acid (95%). This mixture is directly used in the next step without further purification. To a solution of the above regioisomeric mixture (52 g, 0.24 mol) in DMSO (100 mL) is added N- benzylmethylamine (175 mL, 1.36 mol). The mixture is stirred at 800C for 17 h, cooled to 23C, diluted with aqueous sodium hydroxide (30 g, in 1 L H2O) and extracted with ether (3x300 mL). The aqueous layer is then acidified with 12 M aqueous HCl to pH = 4 and extracted with CH2Cl2 (4x300 mL). The combined CH2Cl2 extracts are washed by brine, dried (Na2SO4), filtered and concentrated to afford the title compound. 1H NMR (300 MHz, CDCl3): 2.64 (s, IH), 2.70 (s, 3H), 3.82 (s, 2H), 4.15 (d, J =1.8 Hz, 2H), 7.27 (m, 5H), 7.90 (dd, J =2.7 Hz, J =11.4 Hz, IH), 7.95 (m, IH).
  • 11
  • [ 1036273-31-0 ]
  • [ 145689-41-4 ]
YieldReaction ConditionsOperation in experiment
72% Example 19: 2, 3-Difluorophenylacetic acid 1 (Z = COOCH3, F = 2-F, X = 3-F)10 mL water and 0.8 mL of a 30% sodium hydroxide solution is added to 0.3 g methyl 2,3- difluorophenylacetate and the mixture is stirred at 60 C for an hour. Once the conversion is completed, it is acidified with concentrated hydrochloric acid to pH = 1. The product is isolated by filtration as a white solid in a 0.2 g (72%) amount.1H-NMR (300 MHz, CDCl3): delta (ppm) : 3.75 (s, 2H); 7.01-7.06 (m, 3H) ; 9.4 (bs, IH) .
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