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[ CAS No. 877-88-3 ] {[proInfo.proName]}

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Chemical Structure| 877-88-3
Chemical Structure| 877-88-3
Structure of 877-88-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 877-88-3 ]

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Product Details of [ 877-88-3 ]

CAS No. :877-88-3 MDL No. :MFCD01321368
Formula : C9H11BrO2 Boiling Point : -
Linear Structure Formula :BrC7H7(OCH2)2 InChI Key :BTHIGJGJAPYFSJ-UHFFFAOYSA-N
M.W : 231.09 Pubchem ID :1274490
Synonyms :

Calculated chemistry of [ 877-88-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 52.26
TPSA : 18.46 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.63
Log Po/w (XLOGP3) : 2.42
Log Po/w (WLOGP) : 2.45
Log Po/w (MLOGP) : 2.25
Log Po/w (SILICOS-IT) : 2.83
Consensus Log Po/w : 2.52

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.97
Solubility : 0.248 mg/ml ; 0.00107 mol/l
Class : Soluble
Log S (Ali) : -2.45
Solubility : 0.82 mg/ml ; 0.00355 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.92
Solubility : 0.028 mg/ml ; 0.000121 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.73

Safety of [ 877-88-3 ]

Signal Word:Danger Class:8
Precautionary Statements:P260-P264-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P321-P363-P405-P501 UN#:3261
Hazard Statements:H314 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 877-88-3 ]

* 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 [ 877-88-3 ]

[ 877-88-3 ] Synthesis Path-Downstream   1~7

  • 1
  • [ 877-88-3 ]
  • [ 137215-27-1 ]
  • [ 1362586-13-7 ]
YieldReaction ConditionsOperation in experiment
14% With potassium carbonate; In acetone; at 20℃; General procedure: A mixture of 44 (300 mg, 1.56 mmol), K2CO3 (372 mg, 2.34 mmol), and halogenated compound (1 equiv) in acetone (10 mL) was stirred for 0.5-3.5 h at rt. After filtering the mixture and removing the solvent in vacuo, the residue was purified by column chromatography (eluent: hexane/EtOAc 85:15) to obtain the target compounds (11-23) as white solids.
  • 2
  • [ 877-88-3 ]
  • [ 4983-28-2 ]
  • [ 1453211-57-8 ]
YieldReaction ConditionsOperation in experiment
83% With potassium carbonate; In N,N-dimethyl-formamide; at 20℃; for 1h; Potassium carbonate (1.05g, 7.6 mmol) was slowly added to a stirred solution of 2- chloropyrimidin-5-ol (0.5g, 3.8 mmol) in DMF (5mL) followed by the addition of 3- (bromomethyl)-l,5-dimethoxybenzene (0.97g, 4.2 mmol) at 0 °C. The reaction mass was stirred at room temperature for lh then the reaction mixture was quenched with ice cold water. The solid that separated was filtered and dried under reduced pressure to afford desired title compound (0.9 83percent). LCMS: m/z = 281.2 (M+H)+.
360 mg With potassium carbonate; In N,N-dimethyl-formamide; at 20℃; for 7h;Cooling with ice; Preparation Example 13 A mixture of <strong>[4983-28-2]2-chloro-5-hydroxypyrimidine</strong> (278 mg), potassium carbonate (453 mg), and N,N-dimethylformamide (3 mL) was ice cooled, and 3,5-dimethoxybenzyl bromide (541 mg) was added thereto followed by stirring at room temperature for 7 hours. To the reaction mixture, water was added followed by extraction with ethyl acetate. An organic layer obtained was washed with saturated brine, dried over anhydrous magnesium sulfate, and then filtered. The resulting residue was purified by silica gel column chromatography (ethyl acetate/hexane) to give 2-chloro-5-[(3,5-dimethoxybenzyl)oxy]pyrimidine (360 mg).
  • 3
  • [ 27037-34-9 ]
  • [ 877-88-3 ]
  • 4-(3,5-dimethoxybenzyloxy)-7-methoxyquinolin-2(1H)-one [ No CAS ]
  • 4
  • [ 42726-73-8 ]
  • [ 877-88-3 ]
  • 1-tert-butyl 3-methyl 2-(3,5-dimethoxybenzyl)malonate [ No CAS ]
  • 5
  • [ 42726-73-8 ]
  • [ 877-88-3 ]
  • 1-tert-butyl 3-methyl 2-benzoyloxy-2-(3,5-dimethoxybenzyl)malonate [ No CAS ]
  • 6
  • [ 877-88-3 ]
  • [ 102831-44-7 ]
  • diethyl 2-((tert-butoxycarbonyl)amino)-2-(3,5-dimethoxybenzyl)malonate [ No CAS ]
YieldReaction ConditionsOperation in experiment
77% With caesium carbonate; In acetonitrile; at 20℃; for 25h; A solution of bromide12 (231 mg, 1 mmol),diethyl (Boc-amino)malonate (275 mg,1.1 mmol) and Cs2CO3(325 mg, 1.1 mmol) in acetonitrile (4.5 mL) was stirred for25 h at room temperature. The reaction was then diluted in30 mL of ethyl acetate and extracted with water and brine.The organic phase was dried with anhydrous Na2SO4 andconcentrated under reduced pressure. The residue waspurified by flash chromatography on silica gel, using ethylacetate/hexane (4:1) as the eluent, affording a white solid(326.2 mg, 0.77 mmol, 77% yield). mp 69.7-72.5 C;1H NMR (500 MHz, CDCl3) δ 1.29 (t, 6H, J 7.1 Hz,CO2CH2CH3), 1.47 (s, 9H, t-Bu), 3.55 (s, 2H, Ar-CH2C),3.74 (s, 6H, Ar-OCH3), 4.17-4.26 (m, 2H, CO2CH2CH3),4.27-4.36 (m, 2H, CO2CH2CH3), 5.79 (s, 1H, N-H), 6.20 (d,2H, J 2.0 Hz, Ar-H), 6.34 (t, 1H, J 2.2 Hz, Ar-H); 13C NMR(126 MHz, CDCl3) δ 14.0 (2C), 28.2 (3C), 38.5, 55.1 (2C),62.5 (2C), 67.1, 80.1, 99.1, 108.1 (2C), 137.4, 153.8, 160.5(2C), 167.6 (2C); LRMS (ESI) m/z 426.2 [M + H]+.
  • 7
  • [ 877-88-3 ]
  • [ 56844-40-7 ]
  • 6-bromo-3-(3,5-dimethoxybenzyl)thieno[2,3-d]pyrimidin-4(3H)-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
53% With potassium carbonate; In N,N-dimethyl-formamide; at 20℃; for 12.0h; General procedure: To a stirred solution of intermediate 6 (100 mg, 0.433 mmol) in DMF was added K2CO3 (179 mg, 1.299 mmol) and 3-fluorobenzyl bromide (54 muL, 0.433 mmol) at RT. After stirring for 12 h, the reaction mixture was concentrated to dryness under vacuum and the residue was extracted with CH2Cl2 and water. The organic layer was washed with brine and dried over MgSO4. Then the solution was concentrated to dryness under vacuum and puried via a ash chromatography silica gel plate (petroleum ether/ethyl acetate, 3/1) to afford title compound as a pale yellow solid in 43% yield.
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