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[ CAS No. 62257-16-3 ] {[proInfo.proName]}

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Chemical Structure| 62257-16-3
Chemical Structure| 62257-16-3
Structure of 62257-16-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 62257-16-3 ]

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Product Details of [ 62257-16-3 ]

CAS No. :62257-16-3 MDL No. :MFCD09033850
Formula : C6H6FNO Boiling Point : -
Linear Structure Formula :- InChI Key :VJCSFNNTQGRAKH-UHFFFAOYSA-N
M.W : 127.12 Pubchem ID :13519180
Synonyms :

Calculated chemistry of [ 62257-16-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 32.83
TPSA : 46.25 ?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 : Yes
Log Kp (skin permeation) : -6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.0
Log Po/w (XLOGP3) : 1.08
Log Po/w (WLOGP) : 1.54
Log Po/w (MLOGP) : 1.24
Log Po/w (SILICOS-IT) : 1.09
Consensus Log Po/w : 1.19

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.8
Solubility : 2.01 mg/ml ; 0.0158 mol/l
Class : Very soluble
Log S (Ali) : -1.64
Solubility : 2.89 mg/ml ; 0.0227 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.7
Solubility : 2.52 mg/ml ; 0.0199 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.06

Safety of [ 62257-16-3 ]

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

Application In Synthesis of [ 62257-16-3 ]

* 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 [ 62257-16-3 ]

[ 62257-16-3 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 2105-96-6 ]
  • [ 62257-16-3 ]
YieldReaction ConditionsOperation in experiment
39% With iron; ammonium chloride; In ethanol; water; at 80℃; for 4h; 3-Amino-4-fluorophenol 4-Fluoro-3-nitrophenol (300 mg, 1.91 mmol) was initially charged in water (12.5 ml) and ethanol (12.5 ml). Ammonium chloride (552 mg, 10.31 mmol) and iron filings (640 mg, 11.46 mmol) were added and the mixture was stirred at 80° C. for 4 h. The reaction mixture was then cooled to RT and filtered through kieselguhr, and the filtrate was extracted with ethyl acetate. The organic phase was dried, filtered and concentrated. 126 mg (39percent of theory) of the title compound were obtained. LC/MS (Method 6, ESIpos): Rt=0.99 min, m/z=128 [M+H]+.
2.18 g (100%) With H2;palladium on charcoal; In ethyl acetate; Example 24 Preparation of 3-amino-4-fluorophenol (24) A mixture of <strong>[2105-96-6]4-<strong>[2105-96-6]fluoro-3-nitrophenol</strong></strong> (2.70 g, 17.2 mmol) and palladium on charcoal (10percent, 0.31 g) in 60 mL ethyl acetate is hydrogenated under 50 psi of H2 using a Parr hydrogenation reactor. After shaking for 1 hour, the reaction mixture is filtered using a diatomaceous earth pad to remove catalyst. The filtrate is concentrated in vacuo, and the residue is sublimed to yield 2.18 g (100percent) of Compound 24 as a white solid. MP: 142-144° C. 1 H-NMR (d6 -DMSO) 8.82 (s, 1H); 6.70 (dd, 1H); 6.17 (dd, 1H); 5.85 (m, 1H); 4.92 (s, 2H). 19 F-NMR (d6 -DMSO) 142.78 (t, 13.0 Hz). Anal. calc. for C6 H6 FNO: C, 56.69; H, 4.76; N, 11.02. Found: C, 57.28; H, 4.86; N, 10.65.
  • 2
  • [ 1996-41-4 ]
  • [ 62257-16-3 ]
  • [ 84478-72-8 ]
  • 3
  • [ 84478-88-6 ]
  • [ 62257-16-3 ]
  • [ 84478-72-8 ]
  • 4
  • [ 52092-47-4 ]
  • [ 62257-16-3 ]
  • [ 1020173-38-9 ]
  • [ 1514914-94-3 ]
  • 5
  • [ 52092-47-4 ]
  • [ 62257-16-3 ]
  • [ 1020173-38-9 ]
  • 8
  • [ 84478-75-1 ]
  • [ 62257-16-3 ]
  • [ 5220-49-5 ]
  • [ 84478-72-8 ]
  • 9
  • [ 62257-16-3 ]
  • [ 171663-13-1 ]
  • C18H21FN2O3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
860 mg With 2-Picolinic acid; potassium phosphate; copper(l) iodide; In dimethyl sulfoxide; at 90℃; for 17h; To a solution of compound B1 (2.48 g, 8.66 mmol), compound B2 (1.00 g, 7.87 mmol), pyridine-2-carboxylic acid (194 mg, 1.57 mmol) and K3PO4 (3.34 g, 15.7 mmol) in DMSO (15 mL) was added Cul (150 mg, 0.787 mmol), the mixture was purged with N2 for three times and stirred at 90C for 17 hours to give a dark solution. LCMS showed the reaction was completed. TLC showed the reaction was completed. The reaction mixture was poured into water (100 mL), extracted with EtOAc (100 mL x 2), the combined extracts was washed with brine (30 mL x 2), dried over anhydrous Na2S04, filtered and concentrated under reduced pressure to give a residue. The residue was purified by Combi flash to give compound B3 (860 mg) as light yellow oil.
  • 10
  • [ 62257-16-3 ]
  • [ 171663-13-1 ]
  • C13H13FN2O [ No CAS ]
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