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[ CAS No. 113512-57-5 ] {[proInfo.proName]}

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Chemical Structure| 113512-57-5
Chemical Structure| 113512-57-5
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Quality Control of [ 113512-57-5 ]

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Product Details of [ 113512-57-5 ]

CAS No. :113512-57-5 MDL No. :MFCD08443942
Formula : C6H3F2NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :SMRYCTJAGPDVEH-UHFFFAOYSA-N
M.W : 175.09 Pubchem ID :10921024
Synonyms :

Calculated chemistry of [ 113512-57-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 37.2
TPSA : 66.05 ?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) : -6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.03
Log Po/w (XLOGP3) : 1.6
Log Po/w (WLOGP) : 2.42
Log Po/w (MLOGP) : 1.15
Log Po/w (SILICOS-IT) : 0.1
Consensus Log Po/w : 1.26

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.24
Solubility : 1.01 mg/ml ; 0.00579 mol/l
Class : Soluble
Log S (Ali) : -2.6
Solubility : 0.441 mg/ml ; 0.00252 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.76
Solubility : 3.05 mg/ml ; 0.0174 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.93

Safety of [ 113512-57-5 ]

Signal Word:Danger Class:9
Precautionary Statements:P261-P264-P270-P272-P273-P280-P301+P312+P330-P302+P352-P305+P351+P338+P310-P333+P313-P391-P501 UN#:3077
Hazard Statements:H302-H315-H317-H318-H410 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 113512-57-5 ]

* 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 [ 113512-57-5 ]

[ 113512-57-5 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 113512-57-5 ]
  • [ 113512-71-3 ]
YieldReaction ConditionsOperation in experiment
96% carbon palladium; In nitrogen; ethyl acetate; (3) 24.9 g (142 mmol) of the above 2,4-difluoro-5-nitrophenol was dissolved in 150 mL of ethyl acetate, 5.0 g of 10% palladium/carbon was added and the mixture was stirred at 50 to 60 C for 27 hours under a stream of hydrogen. The gaseous phase in the reaction vessel was substituted with nitrogen, the reaction solution was filtered by suction and the solvent was distilled off under reduced pressure. The residue was triturated with n-hexane to give 19.8 g of 5-amino-2,4-difluorophenol (yield: 96%). NMR (90MHz, CDCl3) delta (ppm) 4.75 (brs, 2H), 6.37 (t, 1H, J=9.1Hz), 6.87 (t, 1H, J=11.1Hz), 9.21 (s, 1H) MS (M/Z) 145 (M+) Molecular formula C6H5F2NO=145
96% With hydrogen;palladium dihydroxide; In ethyl acetate; for 6h; To a suspension of 2,4-difluoro-5-nitrophenol (1.01 g, 5.77 mmol) in EtOAc was added palladium hydroxide (0.08 g, 0.57 mmol) and the resulting slurry was stirred under a hydrogen atmosphere for 6 h. The mixture was filtered through a Celite pad, washing with EtOAc (2*10 mL) and the filtrate was concentrated to afford 5-amino-2,4-difluorophenol (0.8 g, 96% yield) as a solid. 1H NMR (400 MHz, DMSO-d6) delta 9.28 (s, 1H), 6.91 (t, J=7.2 Hz, 1H), 6.35 (t, J=8.8 Hz, 1H), 4.84 (brs, 2H); MS (ESI) m/z: 146.0 (M+H+).
96% With hydrogen; palladium(II) hydroxide; In ethyl acetate; for 6h; To a suspension of 2,4-difluoro-5-nitrophenol (1.01 g, 5.77 mmol) in EtOAc was added palladium hydroxide (0.08 g, 0.57 mmol) and the resulting slurry was stirred under a hydrogen atmosphere for 6h. The mixture was filtered through a Celite pad, washing with EtOAc (2x10 mL) and the filtrate was concentrated to afford 5-amino-2,4- difluorophenol (0.8 g, 96% yield) as a solid. FontWeight="Bold" FontSize="10" H NMR (400 MHz, DMSO-i/6) delta 9.28 (s, 1H), 6.91 (t, J = 7.2 Hz, 1H), 6.35 (t, J = 8.8 Hz, 1H), 4.84 (brs, 2H); MS (ESI) m/z: 146.0 (M+H+).
94.6% With palladium 10% on activated carbon; hydrogen; In ethyl acetate; at 20℃; for 16h; To a stirred solution of 2,4- difluoro-5-nitrophenol (1, 25 g, 0.143 mol) in EtOAc (200 mL), 10% Pd/C (4.55 g, 0.043 mol) was added. The reaction mixture was stirred at RT under H2 for 16 h. After the reaction completion (TLC), the reaction mixture was filtered by using celite bed, washed with EtOAc (1000 mL) and concentrated under reduced pressure to afford 5-amino-2,4- difluorophenol (2) as off brown solid (20.10 g, 94.6%); LCMS (ESI positive ion) m/z: calculated: 145.03; observed: 146.2 (M+l).
palladium on activated carbon; In nitrogen; ethyl acetate; 2,4-Difluoro-5-nitrophenol (24.9 g, 142 mmol) obtained above was dissolved in ethyl acetate (150 mL) and 10% palladium on activated carbon (5.0 g) was added to the mixture. The reaction mixture was stirred under hydrogen stream at 50 to 60 C for 27 hours. After the atmosphere in reactor was replaced with nitrogen, the reaction mixture was filtrated with suction. The solvent in filtrate was distilled off under reduced pressure, the residue was triturated with hexane to give 5-amino-2,4-difluorophenol (19.8 g, yield: 96%). 1H NMR (90 MHz, CDCl3) delta (ppm) 4.75 (brs, 2H), 6.37 (t, J = 9.1 Hz, 1H), 6.87 (t, J = 11.1 Hz, 1H), 9.21 (s, 1H) EI-MS (m/e) 145 M+molecular formula C6H5F2NO = 145

  • 2
  • [ 126-33-0 ]
  • (2,4-Difluoro-5-nitro)-phenyl trifluorochloroethyl ether [ No CAS ]
  • [ 7664-93-9 ]
  • [ 113512-57-5 ]
YieldReaction ConditionsOperation in experiment
With iron(III) chloride; In water; EXAMPLE A10: 2,4-difluoro-5-nitrophenol 50 g of (2,4-difluoro-5-nitro)-phenyl trifluorochloro-ethyl ether and 25 ml of tetramethylene sulphone are initially introduced, and 50 ml of concentrated sulphuric acid and 0.5 g of iron(III) chloride are added. The mixture is then heated at 100 C. for 3 hours, and cooled, and 100 g of ice are added in order to subsequently reflux for a further 2 hours. After 250 ml of water had been stirred in, the product was extracted repeatedly with toluene, and the toluene phase was dried and distilled. 24 g of 2,4-difluoro-5-nitrophenol are obtained. Boiling point: 160-2 C./24 mbar, m.p. 117-19 C.
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