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[ CAS No. 3740-92-9 ] {[proInfo.proName]}

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Chemical Structure| 3740-92-9
Chemical Structure| 3740-92-9
Structure of 3740-92-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 3740-92-9 ]

CAS No. :3740-92-9 MDL No. :MFCD00754193
Formula : C10H6Cl2N2 Boiling Point : -
Linear Structure Formula :- InChI Key :NRFQZTCQAYEXEE-UHFFFAOYSA-N
M.W : 225.07 Pubchem ID :77338
Synonyms :
Chemical Name :4,6-Dichloro-2-phenylpyrimidine

Calculated chemistry of [ 3740-92-9 ]      Expand+

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 : 25.78 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.71 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.59
Log Po/w (XLOGP3) : 4.17
Log Po/w (WLOGP) : 3.45
Log Po/w (MLOGP) : 2.7
Log Po/w (SILICOS-IT) : 3.73
Consensus Log Po/w : 3.33

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.43
Solubility : 0.00835 mg/ml ; 0.0000371 mol/l
Class : Moderately soluble
Log S (Ali) : -4.42
Solubility : 0.00856 mg/ml ; 0.000038 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.41
Solubility : 0.000878 mg/ml ; 0.0000039 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.77

Safety of [ 3740-92-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

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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