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[ CAS No. 154257-76-8 ] {[proInfo.proName]}

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Chemical Structure| 154257-76-8
Chemical Structure| 154257-76-8
Structure of 154257-76-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 154257-76-8 ]

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Product Details of [ 154257-76-8 ]

CAS No. :154257-76-8 MDL No. :MFCD09835200
Formula : C7H3Cl2FO2 Boiling Point : -
Linear Structure Formula :- InChI Key :KPFXMYOQAANDKH-UHFFFAOYSA-N
M.W : 209.00 Pubchem ID :10330705
Synonyms :

Calculated chemistry of [ 154257-76-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.38
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) : -5.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.34
Log Po/w (XLOGP3) : 2.8
Log Po/w (WLOGP) : 3.25
Log Po/w (MLOGP) : 3.21
Log Po/w (SILICOS-IT) : 2.94
Consensus Log Po/w : 2.71

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.2
Solubility : 0.131 mg/ml ; 0.000625 mol/l
Class : Soluble
Log S (Ali) : -3.24
Solubility : 0.12 mg/ml ; 0.000575 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.29
Solubility : 0.107 mg/ml ; 0.000514 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.69

Safety of [ 154257-76-8 ]

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 [ 154257-76-8 ]

* 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 [ 154257-76-8 ]

[ 154257-76-8 ] Synthesis Path-Downstream   1~11

  • 1
  • [ 403-16-7 ]
  • [ 154257-76-8 ]
YieldReaction ConditionsOperation in experiment
sBuLi (97 mL, 126 mmol) was dissolved in tetrahydrofuran (THF) (200 ml.) at -78 0C and TMEDA (19.02 mL, 126 mmol) was added. 3-chloro-4-fluorobenzoic acid (10 g, 57.3 mmol, commercially available from e.g. Sigma-Aldrich, Fluorochem or Apollo) dissolved in tetrahydrofuran (THF) (50 mL) was added dropwise at -78 0C and the solution stired at this temperature for 30 minutes. Hexachloroethane (54.2 g, 229 mmol) dissolved in tetrahydrofuran (THF) (200 mL) was added dropwise and the solution stirred to room temperature over 4 hours. Water (25 mL) was added and the solution concentrated in vacuo. The residue was partitioned between diethyl ether (300 mL) and saturated sodium bicarbonate solution (50 mL) and extracted with saturated sodium bicarbonate solution (3 x 50 mL). The aqueous phase was acidified to pH1 with 5N hydrochloric acid, extracted with diethyl ether (3 x 200 mL), combined extracts dried over anhydrous magnesium sulfate and concentrated in vacuo to afford a crude solid (9.21 g). The crude solid was recrystalised from heptane/diethyl ether to afford the desired product in 4.91 g. LC/MS = 207/209/211 (M-H)-, retention time = 0.88 minutes (2 minute method). The mother liquors were concentrated in vacuo, washed with heptane and dried to afford a second batch of desired product in 2.62 g LC/MS = 207/209/211 (M-H)-, retention time = 0.88 minutes (2 minute method).
  • 2
  • [ 35227-78-2 ]
  • [ 154257-76-8 ]
  • 1-(2,3-dichloro-4-fluorophenyl)ethanone [ No CAS ]
  • 3
  • [ 154257-76-8 ]
  • 2,3-dichloro-4-fluorobenzoyl chloride [ No CAS ]
YieldReaction ConditionsOperation in experiment
100% With oxalyl dichloride;N,N-dimethyl-formamide; In dichloromethane; at 0 - 20℃; <strong>[154257-76-8]2,3-dichloro-4-fluorobenzoic acid</strong> (I32) (5.76 g, 27.6 mmol) was suspended in dichloromethane (DCM) (150 mL) at O0C and treated with oxalyl chloride (2.89 mL, 33.1 mmol). The mixture was stirred at O0C for 10 minutes before 5 drops of DMF were added. The mixture was stirred to room temperature over 4 h. Solvents were removed in vacuo and the residue was azeotroped with toluene (3 x 100 ml_). The residue was used directly in subsequent steps without further purification, assuming 100% yield.
With oxalyl dichloride; N,N-dimethyl-formamide; In dichloromethane; at 20℃; for 1.0h; Preparation 3 tert-Butyl (3S)-3-[cyclopentyl(2,3-dichloro-4-fluoro-benzoyl)amino]pyrrolidine-1-carboxylate Oxalyl chloride (2.13 ml, 24.4 mmol) was added to a suspension of <strong>[154257-76-8]2,3-dichloro-4-fluoro benzoic acid</strong> (4.25 g, 20.33 mmol) (see EP0600317, example 15) in dry dichloromethane (41 ml) at room temperature under nitrogen. N,N-dimethylformamide (80 l, 1 mmol) was added and the reaction mixture stirred for 1 hour. Solvent was removed by evaporation under reduced pressure to produce a yellow solid, which was dissolved in dichloromethane (20 ml) and added dropwise to solution of triethylamine (4.72 ml, 33.9 mmol) and the amine of preparation 1 (4.31 g, 16.95 mmol) in dichloromethane (36 ml) under nitrogen. After stirring for 18 hours at room temperature, the resultant mixture was diluted with dichloromethane (100 ml) and 1M aqueous potassium carbonate (90 ml). The organic phase was dried over magnesium sulfate, filtered and the solvent was removed by evaporation under reduced pressure. The residue was dissolved in minimum quantity of dichloromethane and purified by chromatography on silica gel eluting with a solvent gradient of pentane changing to ethyl acetate: pentane (20:80, by volume) to produce the title compound as a white foam, 6.6 (73%). 1HNMR(CD3OD, 400 MHz, rotamers) delta: 1.43-1.47(d, 9H), 1.62(m, 1.5H), 1.72(m, 3H), 1.88(m, 1.5H), 1.97(m, 0.5H), 2.13(m, 1.5H), 2.32(m, 0.5H), 2.74(m, 1H), 3.40(m, 1H), 3.51-3.59(m, 1.5H), 3.76(m, 2H), 3.88(m, 1H), 4.05(m, 1H), 7.33(m, 2H)
  • 4
  • [ 154257-76-8 ]
  • [ 75-65-0 ]
  • [ 870065-86-4 ]
  • 5
  • [ 1001390-81-3 ]
  • [ 154257-76-8 ]
YieldReaction ConditionsOperation in experiment
With potassium dichromate; sulfuric acid; In acetic acid; at 100℃; for 2.0h; (ii) 2,3-dichloro-1-fluoro-4-methylbenzene (0.090 g, 0.5 mmol) was added to a stirred mixture of potassium dichromate (0.284 g, 1 mmol) in acetic acid (1 ml). 97% Sulphuric acid (0.5 ml) was then added slowly to the mixture which was subsequently heated at 100 C. for 2 hrs. After cooling to room temperature, water and ice were added and the green solid thus obtained was filtered off and washed with cold water to afford 2,3-dichloro-4-fluorobenzoic acid (0.056 g, 0.27 mmol) as a white solid.
  • 6
  • [ 154257-76-8 ]
  • [ 924626-96-0 ]
YieldReaction ConditionsOperation in experiment
(iii) A solution of <strong>[154257-76-8]2,3-dichloro-4-fluorobenzoic acid</strong> (0.200 g, 0.92 mmol) in dichloromethane (~4 ml) was treated with 1-hydroxybenzotriazole (0.162 g, 1.2 mmol), N-(3-dimethylaminopropyl)-N'-ethylcarbodiimide hydrochloride (0.230 g, 1.2 mmol), and triethylamine (0.56 ml, 4.0 mmol) under argon at room temperature. The mixture was stirred at room temperature for 40 minutes then treated with) 32% aqueous ammonium hydroxide (0.088 ml) and stirred overnight at room temperature. The mixture was diluted with dichloromethane and washed sequentially with water and then with saturated aqueous sodium hydrogen carbonate. The organic layer was separated and dried over sodium sulphate then concentrated to give 2,3-dichloro-4-fluorobenzamide (0.156 g) as a white solid that was used without further purification.
  • 7
  • [ 154257-76-8 ]
  • [ 905600-51-3 ]
  • 8
  • [ 154257-76-8 ]
  • [ 899431-55-1 ]
  • 9
  • [ 154257-76-8 ]
  • [ 899431-59-5 ]
  • 10
  • [ 154257-76-8 ]
  • [ 36556-52-2 ]
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