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[ CAS No. 222978-02-1 ] {[proInfo.proName]}

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Chemical Structure| 222978-02-1
Chemical Structure| 222978-02-1
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Quality Control of [ 222978-02-1 ]

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Product Details of [ 222978-02-1 ]

CAS No. :222978-02-1 MDL No. :MFCD08236861
Formula : C8H6FNO Boiling Point : -
Linear Structure Formula :- InChI Key :WLQHJQUGYACADR-UHFFFAOYSA-N
M.W : 151.14 Pubchem ID :11829631
Synonyms :

Calculated chemistry of [ 222978-02-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 37.24
TPSA : 44.02 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.6
Log Po/w (XLOGP3) : 0.86
Log Po/w (WLOGP) : 1.46
Log Po/w (MLOGP) : 1.28
Log Po/w (SILICOS-IT) : 2.06
Consensus Log Po/w : 1.45

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.66
Solubility : 3.33 mg/ml ; 0.0221 mol/l
Class : Very soluble
Log S (Ali) : -1.37
Solubility : 6.48 mg/ml ; 0.0429 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.57
Solubility : 0.403 mg/ml ; 0.00267 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.62

Safety of [ 222978-02-1 ]

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 [ 222978-02-1 ]

* 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 [ 222978-02-1 ]

[ 222978-02-1 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 557-21-1 ]
  • [ 222978-01-0 ]
  • [ 222978-02-1 ]
  • 2
  • Pd[(PPh3)]4 [ No CAS ]
  • [ 222978-01-0 ]
  • [ 222978-02-1 ]
YieldReaction ConditionsOperation in experiment
In water; N,N-dimethyl-formamide; Step C Preparation of 2-fluoro-4-hydroxymethylbenzonitrile 4-Bromo-3-fluorobenzyl alcohol (20 g, 0.097 mol) was dissolved in DMF (100 mL) and then placed under high vacuum for 15 min. The solution was then purged with Ar for 15 min. While purging continued, zinc cyanide (8 g, 0.068 mol) and the catalyst, Pd[(PPh3)]4, (5.63 g, 0.0049 mol) were added. The reaction mixture was heated at 95 C. under Ar for 18 h, then cooled to ambient temperature and added to H2O. The mixture was extracted with EtOAc, then washed with 1M HCl, H2O, brine, and dried (Na2SO4). Filtration and concentration to dryness gave the title compound as a white solid after chromatography (silica gel, hexane: EtOAc, 6.5:3.5. 1H NMR (CDCl3) delta 7.61 (t, 1H, J=8 Hz), 7.23-7.29 (m, 2H), 4.80 (d, 2H, J=6 Hz), 1.93 (t, 1H, J=6 Hz).
In water; N,N-dimethyl-formamide; Step C Preparation of 2-fluoro-4-hydroxymethylbenzonitrile 4-Bromo-3-fluorobenzyl alcohol (20 g, 0.097 mol) was dissolved in DMF (100 mL) then placed under high vacuum for 15 min. The solution was then purged with Ar for 15 min. While purging continued, zinc cyanide (8 g, 0.068 mol) and the catalyst, Pd[(PPh3)]4, (5.63 g, 0.0049 mol) were added. The reaction mixture was heated at 95 C. under Ar for 18 h, then cooled to ambient temperature and added to H2O. The mixture was extracted with EtOAc, then washed with 1M HCl, H2O, brine, and dried (Na2SO4). Filtration and concentration to dryness gave the title compound as a white solid after chromatography (silica gel, hexane: EtOAc, 6.5:3.5). 1H NMR (CDCl3) delta7.61 (t, 1H, J=8 Hz), 7.23-7.29 (m, 2H), 4.80 (d, 2H, J=6 Hz), 1.93 (t, 1H, J=6 Hz).
In water; N,N-dimethyl-formamide; Step C: Preparation of 2-fluoro-4-hydroxymethylbenzonitrile 4-Bromo-3-fluorobenzyl alcohol (20 g, 0.097 mol), prepared as described in Step B, was dissolved in DMF (100 mL) then placed under high vacuum for 15 min. The solution was then purged with Ar for 15 min. While purging continued, zinc cyanide (8 g, 0.068 mol) and the catalyst, Pd[(PPh3)]4, (5.63 g, 0.0049 mol) were added. The reaction mixture was heated at 95 C. under Ar for 18 h, then cooled to ambient temperature and added to H2O. The mixture was extracted with EtOAc, then washed with 1M HCl, H2O, brine, and dried (Na2SO4). Filtration and concentration to dryness gave the title compound as a white solid after chromatography (silica gel, hexane: EtOAc, 6.5:3.5). 1H NMR (CDCl3) delta7.61 (t, 1H, J=8 Hz), 7.23-7.29 (m, 2H), 4.80 (d, 2H, J=6 Hz), 1.93 (t, 1H, J=6 Hz).
In water; N,N-dimethyl-formamide; Step C Preparation of 2-Fluoro-4-hydroxymethylbenzonitrile 4-Bromo-3-fluorobenzyl alcohol (20 g, 0.097 mol) was dissolved in DMF (100 mL) then placed under high vacuum for 15 min. The solution was then purged with Ar for 15 min. While purging continued, zinc cyanide (8 g, 0.068 mol) and the catalyst, Pd[(PPh3)]4, (5.63 g, 0.0049 mol) were added. The reaction mixture was heated at 95 C. under Ar for 18 h, then cooled to ambient temperature and added to H2O. The mixture was extracted with EtOAc, then washed with 1M HCl, H2O, brine, and dried (Na2SO4). Filtration and concentration to dryness gave the title compound as a white solid after chromatography (silica gel, hexane: EtOAc, 6.5:3.5). 1H NMR (CDCl3) delta 7.61 (t, lH, J=8 Hz), 7.23-7.29 (m, 2H), 4.80 (d, 2H, J=6Hz), 1.93 (t, 1H, J=6 Hz).
In water; N,N-dimethyl-formamide; Step C: Preparation of 2-fluoro-4-hydroxymethylbenzonitrile 4-Bromo-3-fluorobenzyl alcohol(20 g, 0.097 mol) was dissolved in DMF (100 mL) and then placed under high vacuum for 15 min. The solution was then purged with Ar for 15 min. While purging continued, zinc cyanide (8 g, 0.068 mol) and the catalyst, Pd[(PPh3)]4, (5.63 g, 0.0049 mol) were added. The reaction mixture was heated at 95 C. under Ar for 18 h, then cooled to ambient temperature and added to H2O. The mixture was extracted with EtOAc, then washed with 1 M HCl, H2O, brine, and dried (Na2SO4). Filtration and concentration to dryness gave the title compound as a white solid after chromatography (silica gel, hexane: EtOAc, 6.5:3.5). 1H NMR (CDCl3) d 7.61 (t, 1H, J=8 Hz), 7.23-7.29 (m, 2H), 4.80 (d, 2H, J=6 Hz), 1.93 (t, 1H, J=6 Hz).
In water; N,N-dimethyl-formamide; Step C Preparation of 2-Fluoro-4-hydroxymethylbenzonitrile 4-Bromo-3-fluorobenzyl alcohol (20 g, 0.097 mol) was dissolved in DMF (100 mL) and then placed under high vacuum for 15 min. The solution was then purged with Ar for 15 min. While purging continued, zinc cyanide (8 g, 0.068 mol) and the catalyst, Pd[(PPh3)]4, (5.63 g, 0.0049 mol) were added. The reaction mixture was heated at 95 C. under Ar for 18 h, then cooled to ambient temperature and added to H2O. The mixture was extracted with EtOAc, then washed with 1M HCl, H2O, brine, and dried (Na2SO4). Filtration and concentration to dryness gave the title compound as a white solid after chromatography (silica gel, hexane: EtOAc, 6.5:3.5. 1H NMR (CDCl3) d 7.61 (t, 1H, J=8 Hz), 7.23-7.29 (m, 2H), 4.80 (d, 2H, J=6 Hz), 1.93 (t, 1H, J=6 Hz).

  • 3
  • Zn(CN)2 [ No CAS ]
  • [ 222978-01-0 ]
  • [ 222978-02-1 ]
YieldReaction ConditionsOperation in experiment
Pd(PPh3)4; In N,N-dimethyl-formamide; Step J Preparation of 4-Cyano-3-fluorobenzyl Alcohol To a degassed solution of the product from Step I (11.4 g, 55.6 mmol) in 100 mL of DMF was added Zn(CN)2 (3.92 g, 33.4 mmol) and Pd(PPh3)4 (5.1 g, 4.45 mmol). The reaction was stirred at 90 C. overnight, cooled to room temperature, and concentrated in vacuo. Purification of this material by silica gel chromatography (50% EtOAc/hexane) provided the titled product as a light yellow solid.
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; ;