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Chemical Structure| 3740-92-9 Chemical Structure| 3740-92-9

Structure of Fenclorim
CAS No.: 3740-92-9

Chemical Structure| 3740-92-9

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CAS No.: 3740-92-9

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Product Details of [ 3740-92-9 ]

CAS No. :3740-92-9
Formula : C10H6Cl2N2
M.W : 225.07
SMILES Code : C2=C(C1=NC(=CC(=N1)Cl)Cl)C=CC=C2
MDL No. :MFCD00754193
InChI Key :NRFQZTCQAYEXEE-UHFFFAOYSA-N
Pubchem ID :77338

Safety of [ 3740-92-9 ]

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

Computational Chemistry of [ 3740-92-9 ] Show Less

Physicochemical Properties

Num. heavy atoms 14
Num. arom. heavy atoms 12
Fraction Csp3 0.0
Num. rotatable bonds 1
Num. H-bond acceptors 2.0
Num. H-bond donors 0.0
Molar Refractivity 57.49
TPSA ?

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

25.78 ?2

Lipophilicity

Log Po/w (iLOGP)?

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

2.59
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

4.17
Log Po/w (WLOGP)?

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

3.45
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.

2.7
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

3.73
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

3.33

Water Solubility

Log S (ESOL):?

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

-4.43
Solubility 0.00835 mg/ml ; 0.0000371 mol/l
Class?

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

Moderately soluble
Log S (Ali)?

Ali: Topological method implemented from
Ali J. et al. 2012 J. Chem. Inf. Model.

-4.42
Solubility 0.00856 mg/ml ; 0.000038 mol/l
Class?

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

Moderately 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

-5.41
Solubility 0.000878 mg/ml ; 0.0000039 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

 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

 Yes
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

 Yes
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.

-4.71 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

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<2.0
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)

 1.77

Application In Synthesis of [ 3740-92-9 ]

* 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 [ 3740-92-9 ]

[ 3740-92-9 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 3740-92-9 ]
  • [ 69651-48-5 ]
  • (S)-2-((tert-butoxycarbonyl)amino)-2-(4-((6-chloro-2-phenylpyrimidin-4-yl)oxy)phenyl)acetic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
91% Compound 4 (535 mg, 2.0 mmol), commercially available fenclorim (900 mg, 4.0 mmol) and KOtBu (449 mg, 4.0 mmol) were driedovernight in vacuo over P2O5. Dry DMSO (8 mL) was added to the sealed reaction vial containing KOtBu under N2 atmosphere. Compound 4, dissolved in DMSO (6 mL) was added to the reaction vial,and the reaction mixture was stirred for 30 min. Fenclorim, dissolvedin DMSO (12 mL) was added to the reaction mixture and stirredat rt for 4 h. Water (150 mL) was added and pH adjusted to 11with 2 M KOH. The mixture was washed with Et2O before the aqueousphase was acidified using 1 M HCl to pH 2.75 so a precipitate was formed. Filtration of the precipitate yielded 6 (833 mg, 91%) as a white solid. 1H NMR (CD3OD): delta 8.20-8.16 (m, 2H), 7.55 (d,J = 8.7 Hz, 2H), 7.47 (m, 1H), 7.41-7.36 (m, 2H), 7.25 (d, J = 8.7 Hz,2H), 6.94 (s, 1H), 5.27 (s, 1H), 1.47 (s, 9H). 13C NMR (CD3OD): delta 174.2, 171.9, 166.1, 163.4, 157.5, 153.6, 137.0, 136.8, 132.8, 130.0, 129.6, 129.5, 122.8, 106.4, 80.9, 58.9, 28.7. MS calcd for C23H22ClN3O5 [M+H]+ 455.1, 457.1, found: 455.8, 457.8.
  • 2
  • [ 3740-92-9 ]
  • [ 18628-07-4 ]
  • C58H36N6 [ No CAS ]
YieldReaction ConditionsOperation in experiment
19.4% 3.00 g of 3,9?-bi-9H-carbazole (9.03 mmol) was placed ina 300-mE three-neck flask, the interior of the flask was sub-stituted with nitrogen, and 50 mE of tetrahydrofuran was added thereto. The solution was stirred at -78 C. for 20 minutes. 6.77 mE of a 1.60 mol/E hexane solution of n-butyllithium (10.8 mmol) was added dropwise to the solution with a syringe. The solution was stirred under a nitrogen atmosphere at -78 C. for 2 hours.After stirring, a mixed solution of 0.924 g of 4,6-dichioro- 2-phenylpyrimidine (4.11 mmol) and 20 mE of tetrahydroth10 ran was added to the solution, followed by stirring. The solution was slowly returned from -78 C. to room temperature,and then the solution was stirred at 80 C. for 10 hours.After stirring, 100 mE of water was added to the solution,followed by stirring. After stirring, toluene was added to themixture, which was thus extracted therewith. Afier extracting, the organic layer and the aqueous layer were separated, and the organic layer was dried with magnesium sulfateadded thereto. After drying, the mixture was filtered to pro-vide a filtrate.The resulting filtrate was concentrated and purified by silica gel column chromatography. After puri1zing, the purified product was thrther purified by GPC to provide a solidmattet The resulting solid matter was recrystallized from a mixed solvent of chloroform and methanol, thereby providing a compound 4 in the form of white powder solid with a yield amount of 0.651 g (yield: 19.4%). The identification of the compound was performed by ?H-NMR, ?3C-NMR and elemental analysis.?H-NMR (500 MHz, CDC13, TMS, oe): 8.78-8.76 (m, 2H), 8.54 (d, J=9.OHz, 2H), 8.31 (d, J=2.OHz, 2H), 8.26 (d, J=8.5Hz, 2H), 8.19 (d, J=8.OHz, 4H), 8.13 (d, J=7.5 Hz, 2H), 7.98 (s, 1H), 7.72 (dd, J=9.0 Hz, 2.0 Hz, 2H), 7.66-7.59 (m, 5H),7.46-7.41 (m, 1OH), 7.33-7.31 (m, 4H)?3C-NMR (125 MHz, CDC13, oe): 165.95, 160.41, 141.61,139.43, 138.00, 136.89, 132.29, 131.91, 129.05, 128.67,127.53, 126.69, 126.20, 126.00, 125.06, 123.31, 122.77,120.87, 120.38, 119.89, 119.37, 114.05, 112.60, 109.74,103.48Elemental analysis: calculated for C58H35N5: C, 85.27%;H, 4.44%; N, 10.29%. found: C, 84.97%; H, 4.36%; N,10.40%
  • 3
  • [ 3740-92-9 ]
  • [ 1036378-83-2 ]
  • 4-([1,1':3',1''-terphenyl]-5'-yl)-6-chloro-2-phenylpyrimidine [ No CAS ]
YieldReaction ConditionsOperation in experiment
62% With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In tetrahydrofuran; water;Reflux; In a 1L round flask, 50 g (140.34 mmol, 1 eq) of Compound C-1 and 47.4 g (210.51 mmol, 1.5 eq) of 4,6-dichloro-2-phenylpyrimidine, 8.1 g (7.02 mmol, 0.05 eq) of Pd(PPh3)4 and 58.2 g (421.03 mmol, 3 eq) of K2CO3 were added thereto, and the mixture was refluxed with 1500 ml THF/ 300 ml of H2O, respectively. After the reaction was completed, the mixture was extracted with CH2Cl2/H2O and CH2Cl2 layer was dried with MgSO4. Silica-gel column purification gave 36.2 g of compound C-2 in 62% yield.
 

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