216976-31-7|3-Fluoro-5-methylphenol| Ambeed

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Structure of 216976-31-7

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Quality Control of [ 216976-31-7 ] Purity: 98% SDS Specification

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Product Details of [ 216976-31-7 ]

CAS No. :	216976-31-7
Formula :	C₇H₇FO
M.W :	126.13
SMILES Code :	CC1=CC(O)=CC(F)=C1
MDL No. :	MFCD04115885
InChI Key :	AYMBVFCWNCCREA-UHFFFAOYSA-N
Pubchem ID :	3549669

Safety of [ 216976-31-7 ]

GHS Pictogram:
Signal Word:	Danger
Hazard Statements:	H302-H314
Precautionary Statements:	P280-P301+P312-P303+P361+P353-P304+P340-P305+P351+P338-P310
Class:	8
UN#:	3265
Packing Group:	Ⅲ

Computational Chemistry of [ 216976-31-7 ] Show Less

Physicochemical Properties

Num. heavy atoms	9
Num. arom. heavy atoms	6
Fraction Csp3	0.14
Num. rotatable bonds	0
Num. H-bond acceptors	2.0
Num. H-bond donors	1.0
Molar Refractivity	33.39
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	20.23 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	1.61
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	2.03
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	2.26
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.	2.24
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	2.25
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	2.08

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-2.39
Solubility	0.509 mg/ml ; 0.00403 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble
Log S (Ali)? Ali: Topological method implemented from Ali J. et al. 2012 J. Chem. Inf. Model.	-2.08
Solubility	1.04 mg/ml ; 0.00827 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	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	-2.45
Solubility	0.451 mg/ml ; 0.00357 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.	-5.63 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	2.0
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)	1.0

Application In Synthesis of [ 216976-31-7 ]

* 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 [ 216976-31-7 ]

[ 216976-31-7 ] Synthesis Path-Downstream 1~31

1
[ 160911-11-5 ]
[ 216976-31-7 ]

Yield	Reaction Conditions	Operation in experiment
99%		(40b) 1-Fluoro-5-methylphenol A solution of 1-fluoro-3-methoxy-5-methylbenzene obtained in Example (40a) (0.92 g, 6.56 mmol) and boron tribromide (1.0 M solution in methylene chloride, 8.53 mL, 8.53 mmol) in methylene chloride (20 mL) was stirred at 0C for 10 hours. Water (100 mL) was added to the reaction solution, followed by extraction with methylene chloride (100 mL). Then, the organic layer was dried over anhydrous sodium sulfate. After concentration under reduced pressure, the residue was purified by silica gel chromatography (hexane:ethyl acetate, 1:1) to obtain the title compound (0.83 g, yield: 99%) as a yellow oil. 1H-NMR (CDCl3, 400 MHz) delta: 2.06 (3H, s), 4.97 (1H, s), 6.37 (1H, dt, J = 2.4, 10.2 Hz), 6.44 (1H, s), 6.48 (1H, d, J = 8.6 Hz).

References: [1]Patent: EP2138484,2009,A1 .Location in patent: Page/Page column 44.

2
[ 216976-31-7 ]
[ 18162-48-6 ]
[ 1319804-10-8 ]

Yield	Reaction Conditions	Operation in experiment
100%	With 1H-imidazole; In dichloromethane; at 0 - 20℃; for 2h;	Intermediate 4: 7-Fluorobenzofc] ' [1 ,2] oxaborole-1 ,5(3H)-diol[0512] To a solution of <strong>[216976-31-7]3-fluoro-5-methylphenol</strong> (19.7 g, 156 mmol) and tert- butyldimethylsilyl chloride (25.9 g, 172 mmol) in dichloromethane (250 mL) was added imidazole (12.7 g, 187 mmol) at 0 C, and the mixture was stirred at room temperature for 2 h. The mixture was washed with water and brine and dried on anhydrous sodium sulfate. The solvent was removed in vacuo, and the residue was purified by silica gel chromatography (98:2 hexane/ethyl acetate) to give tert-butyl(3- fluoro-5-methylphenoxy)dimethylsilane (38.6 g, 100%).

References: [1]Patent: WO2011/94450,2011,A1 .Location in patent: Page/Page column 150.

3
[ 216976-31-7 ]
[ 1319804-16-4 ]

References: [1]Patent: WO2011/94450,2011,A1 .

4
[ 216976-31-7 ]
[ 1319804-15-3 ]

References: [1]Patent: WO2011/94450,2011,A1 .

5
[ 216976-31-7 ]
[ 1319804-00-6 ]

References: [1]Patent: WO2011/94450,2011,A1 .

6
[ 216976-31-7 ]
[ 1362295-77-9 ]

References: [1]Organic Letters,2012,vol. 14,p. 1600 - 1603.

7
[ 216976-31-7 ]
[ 1362295-80-4 ]

References: [1]Organic Letters,2012,vol. 14,p. 1600 - 1603.

8
[ 216976-31-7 ]
[ 74-88-4 ]
[ 160911-11-5 ]

References: [1]Organic Letters,2012,vol. 14,p. 1600 - 1603.

9
[ 216976-31-7 ]
[3-methyl-4-[4-[[(1-methylcyclopropyl)sulfonylamino]methyl]-phenyl]isoxazol-5-yl]methyl methanesulfonate [ No CAS ]
N-[[4-[5-[(3-fluoro-5-methylphenoxy)methyl]-3-methylisoxazol-4-yl]phenyl]methyl]-1-methylcyclopropanesulfonamide [ No CAS ]

References: [1]ChemMedChem,2017,vol. 12,p. 50 - 65.

10
[ 216976-31-7 ]
[ 100-44-7 ]
1-(benzyloxy)-3-fluoro-5-methylbenzene [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
71%	With potassium carbonate; In acetonitrile; for 2h;Reflux;	To a solution of <strong>[216976-31-7]3-fluoro-5-methylphenol</strong> (25 g, 198 mmol, 1 equiv) in MeCN (400 mL) was added BnCl (27.6 mL, 238 mmol, 1.2 equiv) followed by K2C03(38.4 g, 277 mmol, 1.4 equiv). The yellow slurry was heated to reflux for 2 h. Upon cooling to ambient temperature, the reaction mixture was filtered.The filtrate was diluted with ether and washed with 1 N NaOH. The ether layer was dried (MgS04) and concentrated in vacuo to provide the product (30.4 g, 71%) as a yellow oil. 1H NMR (500 MHz, CDC13) delta 7.47 - 7.39 (m, 4H), 7.38 - 7.33 (m, 1H), 6.62 (d, J= 0.5 Hz, 1H), 6.56 - 6.50 (m, 2H), 5.05 (s, 2H), 2.34 (s, 3H).

References: [1]Patent: WO2017/25913,2017,A1 .Location in patent: Page/Page column 77.

11
[ 216976-31-7 ]
methyl (2S)-2-(tert-butoxy)-2-((6S)-23-chloro-46-fluoro-14,27,28,44,6-pentamethyl-5,8,11-trioxa-2(5,2)-imidazo[1,2-a]pyridina-1(1,4)-piperidina-3(1,3),4(1,2)-dibenzenacycloundecaphane-26-yl)acetate [ No CAS ]