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[ CAS No. 153775-33-8 ] {[proInfo.proName]}

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Chemical Structure| 153775-33-8
Chemical Structure| 153775-33-8
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Product Details of [ 153775-33-8 ]

CAS No. :153775-33-8 MDL No. :MFCD04115713
Formula : C7H3F2NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :MDFSGDMPHMKKGB-UHFFFAOYSA-N
M.W : 203.10 Pubchem ID :2782822
Synonyms :

Calculated chemistry of [ 153775-33-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 6.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.14
TPSA : 83.12 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.61
Log Po/w (XLOGP3) : 1.48
Log Po/w (WLOGP) : 2.41
Log Po/w (MLOGP) : 1.38
Log Po/w (SILICOS-IT) : -0.02
Consensus Log Po/w : 1.17

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.22
Solubility : 1.23 mg/ml ; 0.00607 mol/l
Class : Soluble
Log S (Ali) : -2.83
Solubility : 0.299 mg/ml ; 0.00147 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.72
Solubility : 3.91 mg/ml ; 0.0192 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.89

Safety of [ 153775-33-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 153775-33-8 ]

* 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 [ 153775-33-8 ]

[ 153775-33-8 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 153775-33-8 ]
  • [ 35010-29-8 ]
  • 2
  • [ 1583-58-0 ]
  • [ 153775-33-8 ]
YieldReaction ConditionsOperation in experiment
98% With sulfuric acid; nitric acid; at 0 - 20℃; for 16.5h; Step A To a suspension of 2,4-difluorobenzoic acid (9.985 g, 63.2 mmol) in concentrated sulfuric acid (30 mL) at 0 C. was added fuming nitric acid (30 mL) over 30 min. The mixture was allowed to warm to RT and stirred for an additional 16 h. The homogeneous mixture was poured onto ice and extracted with ethyl acetate. The organic extract was washed with water, dried and concentrated in vacuo to afford 2,4-difluoro-5-nitrobenzoic acid (12.56 gm, 98%) as pale yellow solid.
98% With sulfuric acid; nitric acid; In water; at 20 - 50℃; for 3.5h; Nitric Acid (120 mL) was added slowly to a cold solution of sulfuric acid (200 mL) 2,4- difluorobenzoic acid (65 g, 0 41 mol, 1 equiv) was added portionwise over 1 5 h and the reaction allowed to warm to RT The reaction mixture was heated to 50 0C for 2h and then poured slowly onto ice The product was extracted into ethyl acetate, dried over Na2SO4, filtered and concentrated to give intermediate 17 (82 g, 98% yield) as a yellow solid 1H NMR (400 MHz, DMSO-cfe) delta ppm 8 56 (t, J=I 87 Hz, 1 H), 7 82 (t, J=10 71 Hz, 1 H)
98% With sulfuric acid; nitric acid; at 0 - 20℃; for 16.5h; A) To a suspension of 2,4-difluorobenzoic acid (9. 985 g, 63.2 mmol) in concentrated sulfuric acid (30 [ML)] at [0 C] was added fuming nitric acid (30 [ML)] over 30 min. The mixture was allowed to warm to RT and stirred for additional 16 h. The homogeneous mixture was poured over ice and extracted with ethyl acetate. The organic extract was washed with water, dried and concentrated in vacuo to afford 2,4- difluoro-5-nitrobenzoic acid (12.56 gm, 98%) as pale yellow solid.
98% With sulfuric acid; nitric acid; at 20 - 50℃; for 3.5h; The synthesis of intermediate 22; <n="23"/>Intermediate 16; 2,4-difluoro-5-nitrobenzoic acid; F O; Nitric Acid (120 ml.) was added slowly to a cold solution of sulfuric acid (200 mL). 2,4-difluorobenzoic acid (65 g, 0.41 mol, 1 equiv) was added portio?wise over 1.5 h and the reaction allowed to warm to RT. The reaction mixture-was heated to 50 0C for 2h and then poured slowly onto ice. The product was extracted into ethyl acetate, dried over Na2SO4, filtered and concentrated to give intermediate 16 (82 g, 98% yield) as a yellow solid.1H NMR (400 MHz, DMSO-CZ6) delta ppm 8.56 (t, J=I, .87 Hz, 1 H), 7.82 (t, ./=10.71 Hz, 1 H).
98% With sulfuric acid; nitric acid; at 20 - 50℃; for 3.5h; Intermediate 1; 2,4-difluoro-5-nitrobe?zoic acid; Nitric Acid (120 mL) was added slowly to a cold solution of sulfuric acid (200 mL). 2,4- difluorobenzoic acid (65 g, 0.41 mol, 1 equiv) was added portionwise over 1.5 h and the reaction allowed to warm to RT. The reaction mixture was heated to 50 0C for 2h and then poured slowly onto ice. The product was extracted into ethyl acetate, dried overNa2SO4, filtered and concentrated to give intermediate 1 (82 g, 98% yield) as a yellow solid.1H NMR (400 MHz, DMSO-dbeta) delta ppm 8.56 (t, J=7.87 Hz, 1 H), 7.82 (t, J=10.71 Hz, 1 H).
61% With nitric acid; In sulfuric acid; 2,4-Difluoro-5-nitrobenzoic acid 2,4-Difluorobenzoic acid (5 g, 0.031 M) was dissolved in concentrated sulfuric acid (30 ml), and cooled to 0. The mixture was stirred, and fuming nitric acid (d 1.567 g/ml, 1.91 ml, 0.047 M) added dropwise, keeping the temperature below 5. After stirring for 3 hours, the mix was poured onto ice, and organics extracted into dichloromethane (2*75 ml). The combined organic layers were washed with water, dried (MgSO4), and evaporated to give 2,4-difluoro-5-nitrobenzoic acid (3.9 g, 61%). Nmr (DMSO-d6): delta7.18 (t, 1H); 8.88 (t, 1H); 9.93 (br, 1H).
With sulfuric acid; nitric acid; In water; at 0 - 5℃; for 14h; Step 1 -Preparation of 2,4-difluoro-5-nitrobenzoic Acid To a cold mixture of 2,4-difluoro benzoic acid (3.0 g, 18.98 mmol) and conc. H2SO4 (10 mL), fuming HNO3 (3 mL) was added at 0 C. The reaction mixture was stirred at 0-5 C. for 14 h and quenched in ice cold water and extracted with ethyl acetate. The organic layer was dried over anhydrous sodium sulphate and concentrated to afford 3.0 g of the desired product. 1HNMR (DMSO-d6): delta 7.83-7.90 (m, 1H), 8.57-8.62 (m, 1H).

  • 3
  • [ 153775-33-8 ]
  • [ 221560-09-4 ]
  • 4
  • [ 153775-33-8 ]
  • [ 639858-45-0 ]
YieldReaction ConditionsOperation in experiment
98% With hydrogen;palladium 10% on activated carbon; In ethanol; for 2h; EXAMPLE 3; A solution of <strong>[153775-33-8]2,4-difluoro-5-nitrobenzoic acid</strong> (purchased from Combi-Blocks Inc) (6.09 g, 30 mmol) in ethanol (80 mL) was hydrogenated with Pd/C (0.7 g, 10%) under hydrogen atmosphere for 2 hrs. The mixture was filtered and the filtrate was concentrated to afford a solid (50.10 g, 98% yield).
97% With hydrogen;palladium 10% on activated carbon; In ethanol; under 1551.49 Torr; for 2h; Step B To a solution of <strong>[153775-33-8]2,4-difluoro-5-nitrobenzoic acid</strong> (0.998 g, 4.91 mmol) in ethanol (50 mL) was added 10% palladium on charcoal (107 mg) and the mixture was hydrogenated at 30 psi. After 2 h, the mixture was degassed, filtered and the filtrate was concentrated in vacuo to afford 2,4-difluoro-5-aminobenzoic acid (0.83 g, 97%) as tan solid. LC/MS (ESI); (M-H)-=172.
97% With hydrogen;palladium 10% on activated carbon; In ethanol; under 1551.49 Torr; for 2h; B) To a solution of the above compound A (0.998 g, 4.91 mmol) in ethanol (50 [ML)] was added 10% palladium on charcoal (107 mg) and the mixture was subjected to hydrogenation at 30 psi. After 2 h, the mixture was degassed, filtered and the filtrate was concentrated in vacuo to afford 2,4-difluoro-5-aminobenzoic acid (0.83 g, 97%) as tan solid. [LC/MS] (ESI); [(M-H)-=] 172.
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