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[ CAS No. 146631-00-7 ] {[proInfo.proName]}

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Chemical Structure| 146631-00-7
Chemical Structure| 146631-00-7
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Product Details of [ 146631-00-7 ]

CAS No. :146631-00-7 MDL No. :MFCD01075705
Formula : C13H13BO3 Boiling Point : -
Linear Structure Formula :(HO)2BC6H4OCH2C6H5 InChI Key :DMJHEIDWSIAXCS-UHFFFAOYSA-N
M.W : 228.05 Pubchem ID :2734314
Synonyms :
Chemical Name :(4-(Benzyloxy)phenyl)boronic acid

Calculated chemistry of [ 146631-00-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.08
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 67.25
TPSA : 49.69 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.29
Log Po/w (WLOGP) : 0.79
Log Po/w (MLOGP) : 1.54
Log Po/w (SILICOS-IT) : 0.77
Consensus Log Po/w : 1.08

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.95
Solubility : 0.253 mg/ml ; 0.00111 mol/l
Class : Soluble
Log S (Ali) : -2.97
Solubility : 0.244 mg/ml ; 0.00107 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.96
Solubility : 0.0251 mg/ml ; 0.00011 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.98

Safety of [ 146631-00-7 ]

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

Application In Synthesis of [ 146631-00-7 ]

* 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 [ 146631-00-7 ]

[ 146631-00-7 ] Synthesis Path-Downstream   1~7

  • 1
  • [ 38411-20-0 ]
  • [ 146631-00-7 ]
  • 4'-benzyloxy-2,3,6-trichloro-biphenyl [ No CAS ]
  • 2
  • [ 19745-07-4 ]
  • [ 146631-00-7 ]
  • 2-chloro-5-(4-benzyloxyphenyl)pyrazine [ No CAS ]
YieldReaction ConditionsOperation in experiment
2-(4-Benzyloxyphenyl)-5-(6-octyloxypyridin-3-yl)pyrazine STR50 Step 1 In accordance with scheme C-I, 30 g (201 mmol) of <strong>[19745-07-4]2,5-dichloropyrazine</strong> and 45.92 g (201 mmol) of 4-benzyloxyphenylboronic acid are coupled analogously to Example 4a to give 2-chloro-5-(4-benzyloxyphenyl)pyrazine.
  • 3
  • [ 885520-70-7 ]
  • [ 146631-00-7 ]
  • [ 1181566-98-2 ]
YieldReaction ConditionsOperation in experiment
With oxygen; triethylamine;copper diacetate; In dichloromethane; at 20℃; for 16h; Description 19. 4-bromo-6-fluoro-1-{4-[(phenylmethyl)oxy]phenyl}-1H-indole A mixture of 4-bromo-6-fluoro-1 H-indole (D16),(200 mg, 0.935 mmol), 4- benzyloxyphenylboronic acid (426 mg, 1.87 mmol), copper (II) acetate (332 mg, 1.87 mmol) and triethylamine (0.26 ml_, 188 mg, 1.87 mmol) in dichloromethane (5 ml.) was stirred in air at room temperature for 16 hours. The mixture was filtered through celite, concentrated and purified by chromatography on silica gel (elution with 0-20percent ethyl acetate in hexanes) to give the tite compound as a pink solid (D19), (205 mg). LC-MS: MH+ = 396/398 (C21H15BrFNO = 395/397)
  • 4
  • [ 23351-91-9 ]
  • [ 146631-00-7 ]
  • 4′-benzyloxybiphenyl-3,5-dicarboxylic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
17.4 g With bis-triphenylphosphine-palladium(II) chloride; sodium carbonate; triethylamine; triphenylphosphine; In 1,4-dioxane; water; for 2h;Inert atmosphere; Reflux; 4?-benzyloxy-biphenyl-3,5-dicarboxylic acid is prepared from commercially available [4-(benzyloxy)phenyl]-boronic acid and <strong>[23351-91-9]5-bromo-isophthalic acid</strong>. To a solution of sodium carbonate (31.26 g, 295.0 mol) in dist. water (135 ml) is added 1,4-dioxane (210 ml), <strong>[23351-91-9]5-bromo-isophthalic acid</strong> (14.46 g, 59.0 mmol) and [4-(benzyloxy)phenyl]-boronic acid (14.82 g, 65.0 mol) followed by bis(triphenylphosphine)palladium(II) dichloride (0.83 g, 1.2 mmol), triphenylphosphine (0.31 g, 1.2 mmol) and triethylamine (0.12 g, 1.2 mmol) under nitrogen atmosphere. The reaction mixture is heated at reflux for 2 hs. After cooling to room temperature 400 ml dist. water is added, and the reaction mixture is neutralized with conc. HCl acid under cooling to pH1. The precipitated crude product is filtrated, washed with dist. water, and further purified by recrystallization from acetonitrile to provide gray crystals of 4?-benzyloxy-biphenyl-3,5-dicarboxylic acid (17.4 g).
  • 5
  • [ 16870-28-3 ]
  • [ 146631-00-7 ]
  • 4-(4-benzyloxyphenyl)-2-hydroxybenzoic acid potassium salt [ No CAS ]
  • 6
  • [ 16870-28-3 ]
  • [ 146631-00-7 ]
  • 4-[4'-(benzyloxy)phenyl]-2-hydroxybenzoic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
100% With palladium diacetate; potassium carbonate; triphenylphosphine; In water; N,N-dimethyl-formamide; at 100℃; for 3h;Microwave irradiation; Inert atmosphere; Sealed tube; <strong>[16870-28-3]2-hydroxy-4-iodobenzoic acid</strong> (50 mg, 0.189 mmol), acid 4-(benzyloxy)phenylboronic (51.8 mg, 0.227 mmol), PPh3 (7.4 mg, 0.028 mmol), K2CO3 (91.4 mg, 0.662 mmol), Pd(AcO)2 (2.12 mg, 0.0095 mmol), 1:1 DMF: H2O (2 ml) were used. In this case, prior to chromatographic purification, the residue from evaporating the filtrate was resuspended in acetonitrile. The precipitate was separated from the liquid phase and the latter was discarded. The solid was then purified by flash chromatography (elution with AcOEt: CH3CN:H2O:CH3OH 60:10:10:10 mixture). 95 was obtained in the form of a white solid. Yield after purification: 100 % (62 mg). 1H NMR (400 MHz, acetone-d6) delta 7.93 (d, J = 8.3 Hz, 1H), 7.70 (m, 2H), 7.51 (m, 2H), 7.41 (m, 2H), 7.34 (m, 1H), 7.23 (dd, J = 8.28, 1.82 Hz, 1H), 7.19 (d, J = 1.8 Hz, 1H), 7.14 (m, 2H), 5.21 (s, 2H). 13C NMR (101 MHz, acetone-d6) delta 172.5 (CO), 163.3 (C), 160.4 (C), 149.0 (C), 138.2 (C), 132.7 (C), 131.8(CH), 129.3 (CH), 129.2 (CH), 128.7 (CH), 128.5 (CH), 118.3 (CH), 116.2 (CH), 115.2 (CH), 111.4 (C), 70.6 (CH2). HRMS (TOF, ES-): Calculated for C20H15O4: (M-H)-: m/z 319.0970. 319.0964 found (deviation 1.9 ppm).
  • 7
  • [ 126937-43-7 ]
  • [ 146631-00-7 ]
  • 1-benzyl 2-methyl 4-(4-(benzyloxy)phenyl)piperazine-1,2-dicarboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
40% With pyridine; oxygen; In dichloromethane; at 20℃; for 48.0h;Molecular sieve; A mixture of <strong>[126937-43-7]1-benzyl 2-methyl piperazine-1,2-dicarboxylate</strong> (2 g, 7.19 mmol), (4-(benzyloxy)phenyl)boronic acid (3.3 g, 14.37 mmol) and copper (II) acetate (1.30 g, 7.19 mmol) in dichloromethane (60 mL) was added pyridine (1.2 mL, 14.37 mmol) and 2 g of 4A molecular sieves. The reaction mixture was stirred at room temperature for 48 h under oxygen atmosphere. The resulting suspension was filtered through Celite pad, washed with 50 mL of dichloromethane and filtrate was evaporated under reduced pressure to give the crude residue. The crude residue was purified by flash chromatography (0 - 10% EtOAc in pet ether) to afford 1-benzyl 2-methyl 4-(4- (benzyloxy)phenyl)piperazine-1,2-dicarboxylate (2.2 g, 8.90 mmol, 40% yield) as off- white solid. LC-MS, [M+H]+= 461.1, (Method F, tR= 3.37 min).1H NMR (300MHz, CDCl3): δ ppm 7.48 - 7.29 (m, 10H), 6.97 - 6.84 (m, 4H), 5.27 - 5.16 (m, 2H), 5.07 - 5.00 (m, 2H), 4.96 - 4.77 (m, 1H), 4.16 - 3.93 (m, 2H), 3.77 (s, 3H), 3.51 - 3.23 (m, 2H), 2.93 - 2.65 (m, 2H). (Mixture of rotamers).
40% With pyridine; oxygen; In dichloromethane; at 20℃; for 48.0h;Molecular sieve; A mixture of <strong>[126937-43-7]1-benzyl 2-methyl piperazine-1,2-dicarboxylate</strong> (2 g, 7.19 mmol), (4-(benzyloxy)phenyl)boronic acid (3.3 g, 14.37 mmol) and copper (II) acetate (1.30 g, 7.19 mmol) in dichloromethane (60 mL) was added pyridine (1.2 mL, 14.37 mmol) and 2 g of 4A molecular sieves. The reaction mixture was stirred at room temperature for 48 h under oxygen atmosphere. The resulting suspension was filtered through Celite pad, washed with 50 mL of dichloromethane and filtrate was evaporated under reduced pressure to give the crude residue. The crude residue was purified by flash chromatography (0 - 10% EtOAc in pet ether) to afford 1-benzyl 2-methyl 4-(4- (benzyloxy)phenyl)piperazine-1,2-dicarboxylate (2.2 g, 8.90 mmol, 40% yield) as off- white solid. LC-MS, [M+H]+= 461.1, (Method F, tR= 3.37 min).1H NMR (300MHz, CDCl3): δ ppm 7.48 - 7.29 (m, 10H), 6.97 - 6.84 (m, 4H), 5.27 - 5.16 (m, 2H), 5.07 - 5.00 (m, 2H), 4.96 - 4.77 (m, 1H), 4.16 - 3.93 (m, 2H), 3.77 (s, 3H), 3.51 - 3.23 (m, 2H), 2.93 - 2.65 (m, 2H). (Mixture of rotamers).
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