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[ CAS No. 132794-07-1 ] {[proInfo.proName]}

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Chemical Structure| 132794-07-1
Chemical Structure| 132794-07-1
Structure of 132794-07-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 132794-07-1 ]

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Product Details of [ 132794-07-1 ]

CAS No. :132794-07-1 MDL No. :MFCD00077480
Formula : C7H3ClF2O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :PEPCYJSDHYMIFN-UHFFFAOYSA-N
M.W : 192.55 Pubchem ID :2733274
Synonyms :

Calculated chemistry of [ 132794-07-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 38.33
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) : -5.86 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.33
Log Po/w (XLOGP3) : 2.28
Log Po/w (WLOGP) : 3.16
Log Po/w (MLOGP) : 3.05
Log Po/w (SILICOS-IT) : 2.72
Consensus Log Po/w : 2.51

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.77
Solubility : 0.324 mg/ml ; 0.00168 mol/l
Class : Soluble
Log S (Ali) : -2.7
Solubility : 0.384 mg/ml ; 0.00199 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.95
Solubility : 0.217 mg/ml ; 0.00112 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.56

Safety of [ 132794-07-1 ]

Signal Word:Danger Class:
Precautionary Statements:P280-P305+P351+P338-P403-P501 UN#:
Hazard Statements:H318 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 132794-07-1 ]

* 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 [ 132794-07-1 ]

[ 132794-07-1 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 132794-07-1 ]
  • [ 64-17-5 ]
  • [ 879093-03-5 ]
YieldReaction ConditionsOperation in experiment
94% sulfuric acid; for 18h;Heating / reflux; Sulfuric acid (62.4 ml, 1.13 moles) was added to a solution of <strong>[132794-07-1]2,5-difluoro-4-chloro-benzoic acid</strong> (750.0 g, 3.895 moles) (PLEASE DEFINE THE SOURCE OF THIS REACTANT) in absolute ethanol (3.75 L). The mixture was refluxed for 18 hours. The mixture was concentrated to remove most of ethanol and then cooled to room temperature. The residue was neutralized with 1N aqueous NaOH (2.4 L) and extracted with ethyl acetate (2×1L). The combined extracts were washed with sat. aqueous NaHCO3 and brine, then dried with (MgSO4) and concentrated to dryness. Ethyl 2,5-difluoro-4-chloro-benzoate (806.7 g) was obtained at 94% yield. 1H NMR (in CDCl3): delta7.72 (dd, J=9.1/6.2, 1H), 7.22 (dd, J=9.1/5.6, 1H), 4.39 (q, 3J=7.0, 2H), 1.39 (t, J=7.0, 3H). GC-MS: 161 (M+).
With sulfuric acid; for 72h;Heating / reflux; Preparation 1 4-Chloro-2,5-difluoro-benzaldehyde <strong>[132794-07-1]4-Chloro-2,5-difluoro-benzoic acid</strong> (25.0 g, 129.84 mmol), H2SO4 (3.46 mL, 64.92 mmol) and EtOH (300 mL) were combined and heated at reflux for 72 h. The solution was cooled, concentrated, diluted with H2O (1.0 L), and extracted with EtOAc (3*500 mL). The combined organic extracts were washed with saturated NaHCO3 (3*200 mL), H2O (200 mL), dried (MgSO4), filtered, and concentrated to provide 28.17 g of <strong>[132794-07-1]4-chloro-2,5-difluoro-benzoic acid</strong> ethyl ester as a golden oil.
  • 2
  • [ 132794-07-1 ]
  • [ 5763-61-1 ]
  • [ 247568-34-9 ]
  • [ 247570-13-4 ]
YieldReaction ConditionsOperation in experiment
PREPARATION 151 4-Chloro-2,5-difluoro-N-(3,4-dimethoxybenzyl)benzamide (1.66 g) was obtained from <strong>[132794-07-1]4-chloro-2,5-difluorobenzoic acid</strong> (1.05 g) and veratrylamine (0.91 mL) in a in a manner similar to preparation 1. NMR (DMSO-d6, delta): 3.73 (3H, s), 3.74 (3H, s), 4.39 (2H, d, J=6 Hz), 6.81-6.97 (3H, m), 7.67 (1H, dd, J=6, 9 Hz), 7.79 (1H, dd, J=6, 9 Hz), 8.96 (1H, t, J=6 Hz).
YieldReaction ConditionsOperation in experiment
79% EXAMPLE 2 The above reaction was repeated, cutting down the reflux time to 2 hours instead of 18 hours. The conversion was 79% and the yield of 4-chloro-2,5-difluorobenzoic acid was 83%.
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