117902-15-5|4-Fluoro-3-methoxyphenol| Ambeed

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Quality Control of [ 117902-15-5 ] Purity: 97% SDS Specification

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Product Details of [ 117902-15-5 ]

CAS No. :	117902-15-5
Formula :	C₇H₇FO₂
M.W :	142.13
SMILES Code :	OC1=CC=C(F)C(OC)=C1
MDL No. :	MFCD10698649
Boiling Point :	No data available
InChI Key :	WZUOZXFYRZFFEW-UHFFFAOYSA-N
Pubchem ID :	14118956

Safety of [ 117902-15-5 ]

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H302-H315-H319-H335
Precautionary Statements:	P261-P305+P351+P338

Computational Chemistry of [ 117902-15-5 ] Show Less

Physicochemical Properties

Num. heavy atoms	10
Num. arom. heavy atoms	6
Fraction Csp3	0.14
Num. rotatable bonds	1
Num. H-bond acceptors	3.0
Num. H-bond donors	1.0
Molar Refractivity	34.92
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	29.46 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	1.55
Log P_o/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry	0.93
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	1.96
Log P_o/w (MLOGP)? MLOGP: Topological method implemented from Moriguchi I. et al. 1992 Chem. Pharm. Bull. Moriguchi I. et al. 1994 Chem. Pharm. Bull. Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.	1.58
Log P_o/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	1.76
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	1.56

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-1.69
Solubility	2.93 mg/ml ; 0.0206 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Very soluble
Log S (Ali)? Ali: Topological method implemented from Ali J. et al. 2012 J. Chem. Inf. Model.	-1.13
Solubility	10.4 mg/ml ; 0.0733 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Very soluble
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	-2.2
Solubility	0.889 mg/ml ; 0.00625 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble

Pharmacokinetics

GI absorption? Gatrointestinal absorption: according to the white of the BOILED-Egg	High
BBB permeant? BBB permeation: according to the yolk of the BOILED-Egg	Yes
P-gp substrate? P-glycoprotein substrate: SVM model built on 1033 molecules (training set) and tested on 415 molecules (test set) 10-fold CV: ACC=0.72 / AUC=0.77 External: ACC=0.88 / AUC=0.94	No
CYP1A2 inhibitor? Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.83 / AUC=0.90 External: ACC=0.84 / AUC=0.91	No
CYP2C19 inhibitor? Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.80 / AUC=0.86 External: ACC=0.80 / AUC=0.87	No
CYP2C9 inhibitor? Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set) and tested on 2075 molecules (test set) 10-fold CV: ACC=0.78 / AUC=0.85 External: ACC=0.71 / AUC=0.81	No
CYP2D6 inhibitor? Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set) and tested on 1068 molecules (test set) 10-fold CV: ACC=0.79 / AUC=0.85 External: ACC=0.81 / AUC=0.87	No
CYP3A4 inhibitor? Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set) and tested on 2579 molecules (test set) 10-fold CV: ACC=0.77 / AUC=0.85 External: ACC=0.78 / AUC=0.86	No
Log Kp (skin permeation)? Skin permeation: QSPR model implemented from Potts RO and Guy RH. 1992 Pharm. Res.	-6.51 cm/s

Druglikeness

Lipinski? Lipinski (Pfizer) filter: implemented from Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev. MW ≤ 500 MLOGP ≤ 4.15 N or O ≤ 10 NH or OH ≤ 5	0.0
Ghose? Ghose filter: implemented from Ghose AK. et al. 1999 J. Comb. Chem. 160 ≤ MW ≤ 480 -0.4 ≤ WLOGP ≤ 5.6 40 ≤ MR ≤ 130 20 ≤ atoms ≤ 70	None
Veber? Veber (GSK) filter: implemented from Veber DF. et al. 2002 J. Med. Chem. Rotatable bonds ≤ 10 TPSA ≤ 140	0.0
Egan? Egan (Pharmacia) filter: implemented from Egan WJ. et al. 2000 J. Med. Chem. WLOGP ≤ 5.88 TPSA ≤ 131.6	0.0
Muegge? Muegge (Bayer) filter: implemented from Muegge I. et al. 2001 J. Med. Chem. 200 ≤ MW ≤ 600 -2 ≤ XLOGP ≤ 5 TPSA ≤ 150 Num. rings ≤ 7 Num. carbon > 4 Num. heteroatoms > 1 Num. rotatable bonds ≤ 15 H-bond acc. ≤ 10 H-bond don. ≤ 5	1.0
Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat implemented from Martin YC. 2005 J. Med. Chem.	0.55

Medicinal Chemistry

PAINS? Pan Assay Interference Structures: implemented from Baell JB. & Holloway GA. 2010 J. Med. Chem.	0.0 alert
Brenk? Structural Alert: implemented from Brenk R. et al. 2008 ChemMedChem	0.0 alert: heavy_metal
Leadlikeness? Leadlikeness: implemented from Teague SJ. 1999 Angew. Chem. Int. Ed. 250 ≤ MW ≤ 350 XLOGP ≤ 3.5 Num. rotatable bonds ≤ 7	No; 1 violation:MW<1.0
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties, trained on 12'782'590 molecules and tested on 40 external molecules (r² = 0.94)	1.36

Application In Synthesis of [ 117902-15-5 ]

* 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 [ 117902-15-5 ]

[ 117902-15-5 ] Synthesis Path-Downstream 1~38

1
[ 17715-70-7 ]
[ 103068-41-3 ]
[ 117902-16-6 ]
[ 117902-15-5 ]

References: [1]Canadian Journal of Chemistry,1988,vol. 66,p. 1479 - 1482.

2
[ 151-10-0 ]
[ 117902-15-5 ]

References: [1]Canadian Journal of Chemistry,1988,vol. 66,p. 1479 - 1482.

4
[ 1194-02-1 ]
[ 117902-15-5 ]
[ 935254-92-5 ]

Yield	Reaction Conditions	Operation in experiment
70%		EXAMPLE 7; 8-fluoro-7-methoxydibenzo[b,d]furan-2-carbonitrile; A. 4-(4-fluoro-3-methoxyphenoxy)benzonitrile; This compound was prepared according to the method of Sawyer, et al. (Sawyer, J. Scott; Schmittling, Elisabeth A.; Palkowitz, Jayne A.; Smith, William J., III. Journal of Organic Chemistry (1998), 63(18), 6338-6343) from <strong>[117902-15-5]4-fluoro-3-methoxyphenol</strong> (Belanger, Patrice C.; Lau, C. K.; Williams, Haydn W. R.; Dufresne, C.; Scheigetz, John. Canadian Journal of Chemistry (1988), 66(6), 1479-82) (9.71 g, 68.3 mmol) and 4-fluorobenzonitrile (8.27 g, 68.3 mmol), which provided 4-(4-fluoro-3-methoxyphenoxy)benzonitrile (11.69 g, 70percent) as an orange oil.

References: [1]Patent: US2007/93548,2007,A1 .Location in patent: Page/Page column 8.

5
[ 2713-33-9 ]
[ 117902-15-5 ]

References: [1]Patent: WO2012/27134,2012,A1 .

6
[ 947279-22-3 ]
[ 117902-15-5 ]

References: [1]Patent: WO2012/27134,2012,A1 .

7
[ 1360807-54-0 ]
[ 117902-15-5 ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogen;palladium 10% on activated carbon; In ethanol; at 50℃; under 2585.81 Torr; for 5h;	(i) At ambient temperature, 2-butanone (500 ml) and potassium carbonate (108.22 g) were loaded into a flask.(ii) The mixture was heated at 50 °C.(iii) 3, 4-difluorophenol (100 g) diluted in 2-butanone (100 ml) was slowly added.(iv) The mixture was stirred for 15 min.(v) Benzyl bromide (134.05 g) was added.(vi) The mixture was heated under reflux for 3 h. (vii) The mixture was cooled down to ambient temperature.(viii) Water (372 ml) was added.<ix) The mixture was stirred and a phase cut (organic phase up) was conducted.(x) The organic layer was washed with water (100 ml) and a phase cut (organic phase up) was conducted.(xi) 2-butanone was distilled from the organic layer and toluene (175 mi) and NMP (43.75 ml) were added (Mixture A).(xii) Toluene (350 ml) and NMP (87.5 mi) were loaded into a reactor.(xiii) This mixture was stirred and heated at 40 °C.(xiv) Methanol (36.3 ml) was added and then 98 percent potassium tert-butoxide (101.9 g) was added between 40 °C to 55 °C.(xv) This mixture was stirred for 15 min.(xvi) Toluene and NMP were added to Mixture A.(xvii) This mixture was heated up to 90 °C to 95 °C.(xviii) This mixture was stirred for 4 h then cooled down to ambient temperature.(xix) Water (325.5 ml) was added and a phase cut (organic phase up) was conducted.(xx) Water (162.8 ml) was added and a phase cut (organic phase up) was conducted.(xxi) Water (325.5 ml) was added and a phase cut (organic phase up) was conducted.(xxii) Solvent was distilled out and ethanol (1672 ml) was added.(xxiii) This mixture was loaded into a Parr reactor.(xxiv) This mixture was flushed with nitrogen.(xxv) 50 percent wet 10 percent Pd/C (3 g) was added.(xxiv) The mixture was then flushed with hydrogen.(xxv) The mixture was heated at 50 °C and pressurized up to 50 psi.(xxvi) The mixture was stirred for 5 h.(xxvii) The mixture was cooled down to ambient temperature.(xxviii) The Parr reactor was depressurized down to atmospheric pressure and hydrogen was released from the mixture.(xxix) The mixture was filtered on a pad of Hyflo Super Cel.(R). (55.6 g).(xxx) The mixture was rinsed with ethanol (167.2 ml)(xxxi) Solvent was distilled from the mixture at atmospheric pressure.(xxxii) 4-fluoro-3-methoxyphenol was disti.led at 125 °C under 1 mbar.

References: [1]Patent: WO2012/27134,2012,A1 .Location in patent: Page/Page column 2; 3; 4.

8
[ 117902-15-5 ]
[ 1185836-63-8 ]

References: [1]Chemical Communications,2018,vol. 54,p. 4935 - 4938.

9
[ 1359030-02-6 ]
[ 117902-15-5 ]
[ 1359028-44-6 ]

Yield	Reaction Conditions	Operation in experiment
19 mg	With potassium carbonate; In acetone; at 65℃; for 12h;Inert atmosphere;	Example 172 3-(5-{5-[(4-Fluoro-3-methoxyphenoxy)methyl]-1-methyl-1H-pyrazol-4-yl}-1,2,4-oxadiazol-3-yl)benzenesulfonamide Under a nitrogen atmosphere, a mixture of the 3-{5-[5-(bromomethyl)-1-methyl-1H-pyrazol-4-yl]-1,2,4-oxadiazol-3-yl}benzenesulfonamide (100 mg) obtained in Production Example 39, <strong>[117902-15-5]4-fluoro-3-methoxyphenol</strong> (43 mg), potassium carbonate (42 mg) and acetone (1.2 mL) was stirred at 65° C. for 12 hours. Thereafter, the reaction solution was purified by column chromatography (NH silica gel cartridge, chloroform:methanol=98:2 to 90:10). The obtained solid was washed with chloroform, so as to obtain the title compound (19 mg) in the form of a colorless solid. 1H NMR (500 MHz, DMSO-d6) delta ppm 3.75 (s, 3H) 4.02 (s, 3H) 5.67 (s, 2H) 6.65-6.71 (m, 1H) 6.89-6.93 (m, 1H) 7.13-7.18 (m, 1H) 7.56 (br. s., 2H) 7.79 (t, J=7.8 Hz, 1H) 8.01-8.06 (m, 1H) 8.20-8.25 (m, 1H) 8.27 (s, 1H) 8.49-8.52 (m, 1H); MS (ESI neg.) m/z: 458 [M-H]-

References: [1]Patent: US2013/137865,2013,A1 .Location in patent: Paragraph 0898; 0899; 0900.

10
[ 503855-49-0 ]
[ 117902-15-5 ]
[ 1393826-47-5 ]

References: [1]Medicinal Chemistry Research,2013,vol. 22,p. 1825 - 1836.

11
[ 1019767-70-4 ]
[ 117902-15-5 ]
[ 1393826-54-4 ]

References: [1]Medicinal Chemistry Research,2013,vol. 22,p. 1825 - 1836.

12
[ 128495-46-5 ]
[ 117902-15-5 ]

Yield	Reaction Conditions	Operation in experiment
35%		Intermediate 104-fluoro-3-(methyloxy)phenolTo a solution of 4-fluoro-3-(methyloxy)benzaldehide (1.54 g, 10 mmol) in DCM (30 mL) metachloroperbenzoic acid (2.59 g, 15 mmol) was added portionwise and the reaction mixture was stirred for 3 hours at room temperature. A second portion of m-CPBA (2.59 g, 15 mmol) wasadded and the reaction mixture was stirred for further 18 hrs. The mixture was diluted with DCM (100 mL), washed with an aqueous saturated solution of Na25203 (2x100 mL) and then with an aqueous saturated solution of NaHCO3(50 mL), dried over Na2SO4 and concentrated in vacuo to yield a yellow gum, which was re-dissolved in MeOH (20 mL) and Triethylamine (0.1 ml) was added. The reaction mixture was stirred for 18 hrs at room temperature and concentrated in vacuo. The residue was re-dissolved in Et20 (100 mL) and extracted with an aqueous iN solution of NaOH (50 mL). The aqueous layer was acidified with aqueous 2N HCIto pH=1 and extracted with Et20 (2x50 mL). The combined organic layers were dried overNa2SO4 and concentrated in vacuo to afford the title compound (830 mg, yield: 35percent).1HNMR (400 MHz, CDCI3): 6 ppm 6.81-6.85 (1H, t), 6.40-6.43 (1H, m), 6.21-6.24 (1H, m), 4.61(1H, s), 3.76 (3H, s).

References: [1]Patent: WO2013/175215,2013,A1 .Location in patent: Page/Page column 70 ; 71.

13
[ 854778-31-7 ]
[ 117902-15-5 ]