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Chemical Structure| 171364-82-2 Chemical Structure| 171364-82-2

Structure of 171364-82-2

Chemical Structure| 171364-82-2

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CAS No.: 171364-82-2

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Product Details of [ 171364-82-2 ]

CAS No. :171364-82-2
Formula : C13H16BNO2
M.W : 229.08
SMILES Code : CC1(C)OB(OC1(C)C)C1=CC=C(C=C1)C#N
MDL No. :MFCD03093897
InChI Key :HOPDTPGXBZCBNP-UHFFFAOYSA-N
Pubchem ID :2734625

Safety of [ 171364-82-2 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H302-H315-H319-H332-H335
Precautionary Statements:P261-P280-P305+P351+P338

Computational Chemistry of [ 171364-82-2 ] Show Less

Physicochemical Properties

Num. heavy atoms 17
Num. arom. heavy atoms 6
Fraction Csp3 0.46
Num. rotatable bonds 1
Num. H-bond acceptors 3.0
Num. H-bond donors 0.0
Molar Refractivity 67.63
TPSA ?

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

42.25 ?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

2.63
Log Po/w (WLOGP)?

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

1.86
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.

1.05
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

1.84
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

1.47

Water Solubility

Log S (ESOL):?

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

-3.11
Solubility 0.177 mg/ml ; 0.000772 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.

-3.17
Solubility 0.156 mg/ml ; 0.00068 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

-4.09
Solubility 0.0186 mg/ml ; 0.0000813 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Moderately 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

 Yes
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

 Yes
Log Kp (skin permeation)?

Skin permeation: QSPR model implemented from
Potts RO and Guy RH. 1992 Pharm. Res.

-5.83 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

 0.0
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)

 2.9

Application In Synthesis of [ 171364-82-2 ]

* 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 [ 171364-82-2 ]

[ 171364-82-2 ] Synthesis Path-Downstream   1~8

  • 1
  • [ 19063-55-9 ]
  • [ 171364-82-2 ]
  • [ 1337936-08-9 ]
  • 2
  • 2-(4-bromophenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione [ No CAS ]
  • [ 171364-82-2 ]
  • [ 406482-72-2 ]
  • 3
  • [ 589-87-7 ]
  • [ 171364-82-2 ]
  • [ 57774-35-3 ]
  • 4
  • [ 106-37-6 ]
  • [ 171364-82-2 ]
  • [ 57774-35-3 ]
YieldReaction ConditionsOperation in experiment
95.3% With tris-(dibenzylideneacetone)dipalladium(0); tri(m-tolyl)phosphine; In tetrahydrofuran; at 60℃;Inert atmosphere; Under the protection of argon, 117.9 g (0.5 mol) of 1,4-dibromobenzene and 91.6 g of 4-cyanobenzoic acid pinacol ester were sequentially added.(0.4 mol), potassium phosphate trihydrate 213.1 g (0.8 mol), tris(m-tolyl)phosphine 0.3 g (1 mmol), tetrahydrofuran 500 mL,Adding tris(dibenzylideneacetone)dipalladium (Pd2(dba) 3183.1 mg (0.2 mmol), controlling the reaction temperature at 60 C, HPLC detectionAfter completion, 700 mL of water was added to the reaction solution, and the mixture was extracted three times with 300 mL of dichloromethane, and the organic phases were combined and dried over anhydrous magnesium sulfate.Filtration and recovery of solvent under reduced pressure gave a pale yellow solid, 98.3 g after drying, purity 99.1% (HPLC), yield 95.3%,
  • 5
  • [ 630125-49-4 ]
  • [ 171364-82-2 ]
  • 3‘-amino-5‘-(trifluoromethyl)-[1,1‘-biphenyl]-4-carbonitrile [ No CAS ]
  • 6
  • [ 630125-49-4 ]
  • [ 171364-82-2 ]
  • 3‘-nitro-5‘-(trifluoromethyl)-[1,1‘-biphenyl]-4-carbonitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
350 mg With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; potassium carbonate; In 1,4-dioxane; water; at 100℃; for 18h; To a solution of <strong>[630125-49-4]1-bromo-3-nitro-5-(trifluoromethyl)benzene</strong> (250 mg, 0.92 mmol) in 1,4- dioxane (10 mL) and water (1.0 mL) were added 4-(4,4,5 ,5-tetramethyl- 1,3 ,2-dioxaborolan- 2-yl)benzonitrile (215 mg, 0.94 mmol), [1,1?- bis(diphenylphosphino)ferrocene]dichloropalladium(II) complex with dichloromethane (39 mg, 0.05 mmol) and potassium carbonate (269 mg, 1.95 mmol) and the mixture was heated at100 C for 18 h. The mixture was cooled to RT and diluted with ethyl acetate. The solution was filtered through celite. The filtrate was washed with water followed by brine, dried over anhydrous sodium sulfate, filtered and concentrated. The residue obtained was purified by silica gel column chromatography to yield 350 mg of the desired compound. ?H NMR (400 MHz, DMSO-d6) oe 8.03 (dd, J, = 1.6 Hz, J2 = 3.6 Hz, 2H), 8.14 (dd, J, = 2.0 Hz, J2 = 6.4Hz, 2H), 8.60 (s, 2H), 8.81 (t, J 1.6 Hz, 1H).
  • 7
  • [ 2050-48-8 ]
  • [ 171364-82-2 ]
  • [ 302554-81-0 ]
  • C48H53NO2S [ No CAS ]
YieldReaction ConditionsOperation in experiment
0.3 g With tetrakis(triphenylphosphine) palladium(0); tricaprylylmethylammonium chloride; sodium carbonate; In tetrahydrofuran; water; for 30h;Inert atmosphere; Reflux; Under argon atmosphere,In a reaction vessel, 2.0 g of a compound represented by formula (I-2-1),1.3 g of a compound represented by the formula (I-2-2)2.9 g of a compound represented by formula (I-2-3),1.3 g sodium carbonate, 12 mL water,30 mL of tetrahydrofuran,Aliquot 336 (manufactured by Aldrich) 0.3 g,0.1 g of tetrakis (triphenylphosphine) palladium (0) was added, and the mixture was heated to reflux for 30 hours.It was diluted with dichloromethane and separated.After washing the organic layer twice with water,Purification was performed by column chromatography (silica gel, chloroform). Preparative thin layer chromatography (silica gel, 2 mm thick,Hexane / ethyl acetate (3: 1),Purification is carried out by column chromatography (silica gel, toluene) and recrystallization (toluene / ethanol).0.3 g of a compound represented by the formula (I-2) was obtained.
  • 8
  • [ 885588-14-7 ]
  • [ 171364-82-2 ]
  • methyl 2-(4-cyanophenyl)-5-fluoroisonicotinate [ No CAS ]
YieldReaction ConditionsOperation in experiment
152 mg With bis(di-tert-?butyl(4-?dimethylaminophenyl)?phosphine)?dichloropalladium(II); potassium carbonate; In methanol; toluene; at 65℃; for 2.0h;Cooling with ice; 2-Bromo-5-fluoroisonicotinic acid methyl ester crude product obtained in the previous step (234 mg),4- (4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl) benzonitrile(229 mg),Bis (di-tert-butyl (4-dimethylaminophenyl) phosphine) dichloropalladium (II) (14 mg) and potassium carbonate (415 mg) were mixed in toluene (3 mL) and methanol (2 mL).The reaction mixture was stirred at 65 C. for 2 hours.Under ice-cooling, 1N hydrochloric acid was added to the reaction mixture,The pH was adjusted to 7. Ethyl acetate was added to the reaction mixture, and the mixture was washed successively with water and saturated aqueous sodium chloride solution.The organic layer was dried with sodium sulfate.Sodium sulfate was removed by filtration, and the filtrate was concentrated under reduced pressure.The obtained residue was purified by silica gel column chromatography (hexane: ethyl acetate = 10: 1 to 5: 1). The eluate was concentrated, and hexane was added to the obtained residue. The precipitated solid was collected by filtration to give the title compound (152 mg).
 

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