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Chemical Structure| 1423-27-4 Chemical Structure| 1423-27-4
Chemical Structure| 1423-27-4

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CAS No.: 1423-27-4

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Product Details of [ 1423-27-4 ]

CAS No. :1423-27-4
Formula : C7H6BF3O2
M.W : 189.93
SMILES Code : C1=CC=CC(=C1C(F)(F)F)B(O)O
MDL No. :MFCD00236059
InChI Key :JNSBEPKGFVENFS-UHFFFAOYSA-N
Pubchem ID :2734387

Safety of [ 1423-27-4 ]

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

Calculated chemistry of [ 1423-27-4 ] Show Less

Physicochemical Properties

Num. heavy atoms 13
Num. arom. heavy atoms 6
Fraction Csp3 0.14
Num. rotatable bonds 2
Num. H-bond acceptors 5.0
Num. H-bond donors 2.0
Molar Refractivity 41.27
TPSA ?

Topological Polar Surface Area: Calculated from
Ertl P. et al. 2000 J. Med. Chem.

40.46 ?2

Lipophilicity

Log Po/w (iLOGP)?

iLOGP: in-house physics-based method implemented from
Daina A et al. 2014 J. Chem. Inf. Model.

0.0
Log Po/w (XLOGP3)?

XLOGP3: Atomistic and knowledge-based method calculated by
XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry

1.71
Log Po/w (WLOGP)?

WLOGP: Atomistic method implemented from
Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.

1.54
Log Po/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.

1.37
Log Po/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

0.29
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

0.98

Water Solubility

Log S (ESOL):?

ESOL: Topological method implemented from
Delaney JS. 2004 J. Chem. Inf. Model.

-2.3
Solubility 0.942 mg/ml ; 0.00496 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.

-2.18
Solubility 1.27 mg/ml ; 0.00668 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

-2.18
Solubility 1.26 mg/ml ; 0.00665 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.

-6.24 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

1.0 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)

 1.62

Application In Synthesis of [ 1423-27-4 ]

* 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 [ 1423-27-4 ]

[ 1423-27-4 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 1423-27-4 ]
  • [ 342777-09-7 ]
  • [ 939-57-1 ]
  • (E)-3-[2-(2-Trifluoromethyl-benzyl)-phenyl]-acrylic acid [ No CAS ]
  • 2
  • [ 22717-55-1 ]
  • [ 1423-27-4 ]
  • [ 1261822-70-1 ]
YieldReaction ConditionsOperation in experiment
With potassium phosphate; CyJohnPhos;palladium diacetate; In toluene; at 80℃; for 12h; 1. 3-HYDROXY-2'-TRIFLUOROMETHYL-BIPHENYL-4-CARBOXYLIC ACID METHYL ESTER To a solution of 2- (trifluoromethyl)-phenylboronic acid (5.4 g, 0.03 mol), 2- (dicyclohexylphosphino) biphenyl (133 mg, 0.38 mmol), and potassium phosphate (8.1 g, 0.038 mmol) in toluene, add palladium (II) acetate (43 mg, 0.190 mmol). Purge the reaction mixture for 10 minutes with dry nitrogen and then add 4-chloro-2-hydroxybenzoic acid methyl ester. Heat the stirring reaction mixture overnight at 80C, cool the mixture and filter through celite using ethyl acetate. Concentrate under reduced pressure, take up in fresh ethyl acetate and wash the solution with NAHC03 (saturated aqueous). Dry the solution (NA2SO4), concentrate under reduced pressure and then filter through a pad of silica gel using ethyl acetate as eluent. Removal of solvent under reduced pressure gives 3-hydroxy-2'- TRIFLUOROMETHYL-BIPHENYL-4-CARBOXYLIC acid methyl ester as an oil.
  • 3
  • [ 1423-27-4 ]
  • [ 4983-28-2 ]
  • N-(2,6-difluorobenzyl)-5-(2-(trifluoromethyl)phenoxy)pyrimidin-2-amine hydrochloride [ No CAS ]
YieldReaction ConditionsOperation in experiment
9% With triethylamine;copper diacetate; In 1,4-dioxane; dichloromethane; at 20 - 80℃;Molecular sieve; Example 66Preparation of N-(2,6-difluorobenzyl)-5-(2-(trifluoromethyl)phenoxy)pyrimidin-2-amine (126)<strong>[4983-28-2]2-chloropyrimidin-5-ol</strong> (100 mg, 0.77 mmol), [2-(trifluoromethyl)phenyl]boronic acid (213 mg, 1.12 mmol), copper (II) acetate (140 mg, 0.219 mmol), triethylamine (386 mg, 3.83 mmol) and 4-angstrom molecular sieves (750 mg) were combined in methylene chloride (9 mL) and stirred vigorously at room temperature overnight.Dioxane (5 mL) and approximately 3 equivalents each of [2-(trifluoromethyl)phenyl]boronic acid, copper (II) acetate and triethylamine were added and the mixture was heated to 80° C. for 20 minutes then cooled to room temperature while stirring overnight.The mixture was filtered and concentrated to give 263 mg of a dark brown oil which was purified by silica gel chromatography (0-15percent ethyl acetate:hexane) to afford 125 as a clear colorless oil (19 mg, 9percent). MS (M+H)=275.
  • 4
  • [ 3199-50-6 ]
  • [ 1423-27-4 ]
  • [ 1157857-87-8 ]
YieldReaction ConditionsOperation in experiment
49.6% With tetrabutylammomium bromide; palladium diacetate; potassium carbonate; In water; at 70℃; for 3.33h;Inert atmosphere; General procedure: Mixtures of the aryl bromides 24 or 30 (2.65mmol), the boronic acids 23a or 23b (2.23mmol), tetrabutylammonium bromide (796mg, 2.47mmol), and K2CO3 (2.9g, 21mmol) were suspended in distilled water (10mL) under argon for 20min. Then Pd(OAc)2 (9.2mg, 0.04mmol) was added, and the resulting suspensions were heated to 70C and stirred under argon for 3h. After cooling down, the solutions were diluted with distilled water (10mL) and extracted with CH2Cl2 (3×15mL). The combined organic layers were dried over Na2SO4 and the solvents were evaporated. The crude residues were further purified by silica gel column chromatography, eluting with hexane-ethyl acetate 8:2, to provide the products 25a-b or 25d.
  • 5
  • [ 307353-32-8 ]
  • [ 1423-27-4 ]
  • methyl 5-(hydroxymethyl)-2'-(trifluoromethyl)-[1,1'-biphenyl]-3-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
80% With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; triethylamine; In ethanol; at 85℃; 2-(Trifluoromethyl)phenyl)boronic acid (114 mg, 0.60 mmol), PdCl2(dppf) (12 mg, 0.016 mmol), Et3N (167 muL, 1.2 mmol) were added to a solution of <strong>[307353-32-8]methyl 3-bromo-5-(hydroxymethyl)benzoate</strong> (97.5 mg, 0.40 mmol) in EtOH (4 mL). The reaction mixture was stirred at 85 C. overnight, diluted with EtOAc and washed with water. The organic layer was dried (Na2SO4) and concentrated. The residue was purified by flash chromatography (Combi-flash Rf, Hex/EtOAc=0-60% gradient) to afford the title compound (100 mg, 80%). 1H NMR (400 MHz, CDCl3) delta 8.09 (s, 1H), 7.95 (s, 1H), 7.77 (d, J=8.0 Hz, 1H), 7.56 (m, 3H), 7.33 (d, J=7.6 Hz, 1H), 4.81 (d, J=6.0 Hz, 2H), 3.94 (s, 3H), 1.79 (t, J=6.0 Hz, 1H).
 

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