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[ CAS No. 32316-92-0 ] {[proInfo.proName]}

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Chemical Structure| 32316-92-0
Chemical Structure| 32316-92-0
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Product Details of [ 32316-92-0 ]

CAS No. :32316-92-0 MDL No. :MFCD00236051
Formula : C10H9BO2 Boiling Point : -
Linear Structure Formula :(HO)2BC10H7 InChI Key :KPTRDYONBVUWPD-UHFFFAOYSA-N
M.W : 171.99 Pubchem ID :2734375
Synonyms :
Chemical Name :2-Naphthaleneboronic acid

Calculated chemistry of [ 32316-92-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 53.77
TPSA : 40.46 ?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) : -5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.08
Log Po/w (WLOGP) : 0.52
Log Po/w (MLOGP) : 1.35
Log Po/w (SILICOS-IT) : 0.34
Consensus Log Po/w : 0.86

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.72
Solubility : 0.328 mg/ml ; 0.00191 mol/l
Class : Soluble
Log S (Ali) : -2.56
Solubility : 0.474 mg/ml ; 0.00276 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.96
Solubility : 0.189 mg/ml ; 0.0011 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.79

Safety of [ 32316-92-0 ]

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 [ 32316-92-0 ]

* 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 [ 32316-92-0 ]

[ 32316-92-0 ] Synthesis Path-Downstream   1~16

  • 1
  • [ 21906-31-0 ]
  • [ 32316-92-0 ]
  • 2-(2-acetonylphenyl)naphthalene [ No CAS ]
  • 2
  • [ 32316-92-0 ]
  • [ 40350-83-2 ]
  • [ 62-53-3 ]
  • [ 298-12-4 ]
  • [ 183742-23-6 ]
  • 2-(2-benzyloxy-4,9-dioxo-octahydro-3a,6,8a-triaza-cyclopenta[<i>b</i>]naphthalen-6-yl)-2-naphthalen-2-yl-<i>N</i>-phenyl-acetamide [ No CAS ]
  • 3
  • [ 76-09-5 ]
  • [ 32316-92-0 ]
  • [ 256652-04-7 ]
  • 4
  • [ 591-18-4 ]
  • [ 32316-92-0 ]
  • [ 667940-23-0 ]
YieldReaction ConditionsOperation in experiment
85% With potassium carbonate;tetrakis(triphenylphosphine) palladium(0); In tetrahydrofuran; for 24h;Heating / reflux; 2- A. Production of compound 2a; [79] After l-bromo-3-iodobenzene (10 g, 35.35 mmol) and 2-naphthalene bromic acid(5.47 g, 31.82 mmol) were dissolved in anhydrous THF (100 mL), Pd(PPh ) (1.2 g, 1.06 mmol) and 50 mL of 2M K CO aqueous solution were added and then refluxed <n="17"/>for 24 hours. The organic layer was extracted by using ethyl acetate and water was removed with magnesium sulfate. The organic layer was filtered at reduced pressure and concentrated, and the solvent was removed. The resulting substance was purified by using column chromatography and then recrystallized in THF and ethanol to obtain a white solid compound 2a (8.5 g, 85%).[80] MS [M + H] = 283
76% With sodium carbonate;tetrakis(triphenylphosphine) palladium(0); In water; toluene; for 24h;Inert atmosphere; Reflux; Under an argon gas atmosphere, 243 g (1.41 mol) of 2-naphthaleneboronic acid, 400 g (1.41 mol) of 3-bromoiodobenzene, 3.27 g (28.2 mmol) of tetrakis(triphenylphosphine)palladium(0), 6.4 L of toluene and 3.2 L of aqueous solution of 2M sodium carbonate were added together, and stirred while being refluxed for 24 hours. After the reaction was over, the mixture experienced filtration, through which aqueous phase thereof was eliminated. After organic phase thereof was washed by water and dried with magnesium sulfate, the toluene was distilled away under reduced pressure. Residue thereof was refined by silica-gel column chromatography, such that 303 g of 2-(3-bromophenyl)naphthalene was obtained at an yield of 76%.
  • 5
  • [ 4805-22-5 ]
  • [ 32316-92-0 ]
  • [ 624744-66-7 ]
YieldReaction ConditionsOperation in experiment
53% With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In toluene; at 85℃; for 48h; A mixture of 5,5'-dibromo-2,2'-bithiophene (6 g, 18.51 mmol) and naphthalene-2-ylboronic acid (2.22 g,12.95 mmol) were added to toluene (80 mL), 2 M K2CO3 (15 mL), and tetrakis(-triphenylphosphine) palladium(0) (0.17 g, 1.47 104 mol). After stirring for 48 h at 85 C, 2 N HCl (40 mL) were added. The crude product was extracted with dichloromethane and purified by column chromatography using hexane as the eluent. Yield: 2.5 g(53%); IR (KBr, cm1); 3031-3064 (aromatic CH), 1H NMR(300 MHz, CDCl3, ppm): d 8.04 (s, 1H), 7.88-7.86 (m, 3H),7.76-7.75 (d, J 1.8 Hz, 1H), 7.52-7.48 (m, 2H), 7.37-7.35 (d,J 3.9 Hz, 1H), 7.15-7.14 (d, J 3.6 Hz 1H), 7.02-6.98 (m, 2H).
45% With potassium carbonate;tetrakis(triphenylphosphine) palladium(0); In tetrahydrofuran; water; for 24h;Heating / reflux; Synthesis of Compound 1195,5'-dibromo-2,2'-bothiophene (5.00 g, 15.4 mmol), naphthalene-2-boronic acid (1.86 g, 10.8 mmol) and potassium carbonate (30 mL, 2 M aqueous solution) were suspended in THF (50 mL). Tetrakis(triphenylphosphine)palladium (0.18 g, 0.16 mmol) was added to the suspension. The resulting mixture was stirred at reflux for about 24 hours and thereafter cooled to room temperature. Precipitate was filtered off with suction. The crude product was dissolved in THF, filtered, and washed with THF. The filtrate was concentrated in vacuo and recrystallized from ethyl acetate to give Compound 119 (2.60 g, 45%).
45% With potassium carbonate;tetrakis(triphenylphosphine) palladium(0); In tetrahydrofuran; water; for 24h;Heating / reflux; 5,5'-dibromo-2, 2'-bothiophene (5.00 g, 15.4 mmol), naphthalene-2-boronic acid (1.86 g, 10.8 mmol) and potassium carbonate (30 mL, 2 M aqueous solution) were suspended in THF (50 mL). Tetrakis (triphenylphosphine) palladium (0.18 g, 0.16 mmol) was added to the suspension. The resulting mixture was stirred at reflux for about 24 hours and thereafter cooled to room temperature. Precipitate was filtered off with suction. The crude product was dissolved in THF, filtered, and washed with THF. The filtrate was concentrated in vacuo and recrystallized from ethyl acetate to give Compound 119 (2.60 g, 45%).
  • 6
  • [ 108-36-1 ]
  • [ 32316-92-0 ]
  • [ 667940-23-0 ]
YieldReaction ConditionsOperation in experiment
47% With potassium carbonate;tetrakis(triphenylphosphine) palladium(0); In tetrahydrofuran; water; for 24h;Heating / reflux; Example 13 : Preparation of compound 30; [196][197] 13-A. Preparation of compound 13a[198] Under N atmosphere, 1,3-dibromophenyl (10 g, 42.2 mmol), 2-naphthyl boronic acid (5.16 g, 42.2 mmol), and Pd(PPh ) (2.4 g, 2.1 mmol) were added to a 2 M aqueous solution of potassium carbonate (50 mL) and THF (300 mL). The mixture was refluxed under stirring for about 24 hours. After completing the reaction, the mixture was cooled to normal temperature. The organic layer was separated from the reaction mixture, dried over magnesium sulfate, and distilled under reduced pressure. The resultant was purified by column chromatography to prepare a compound 13a (4.6 g, 47%). MS [M] = 233
  • 7
  • [ 32316-92-0 ]
  • [ 33742-70-0 ]
  • [ 1127118-18-6 ]
YieldReaction ConditionsOperation in experiment
71% With sodium carbonate;palladium(II) hydroxide/carbon; In N,N-dimethyl-formamide; at 100℃; for 9.0h; N-methyl-6-(2-naphthyl)-3-nitropyridin-2-amine. To a vial equipped with a teflon-coated cap was added <strong>[33742-70-0]6-chloro-N-methyl-3-nitropyridin-2-amine</strong> (180 mg, 0.96 mmol), sodium carbonate (102 mg, 0.96 mmol) and 2-naphthylboronic acid (198 mg, 1.15 mmol) in anhydrous DMF (5 mL). Nitrogen was bubbled through the reaction mixture for 10 min. Palladium hydroxide (20% on carbon, 13 mg) was added, and the reaction was sealed and heated at 100 C. for 9 h on a shaker block. The reaction was cooled to room temperature and diluted with water (1 mL) and methanol (1 mL). The product precipitated and was collected to yield the titled compound 190 mg (71%) as a gold solid. HPLC (method A): Rt=11.6 min. MS: [M+H-tbutyl]+=280.
  • 8
  • [ 570-02-5 ]
  • [ 32316-92-0 ]
  • [ 1040196-78-8 ]
  • 9
  • [ 1445-39-2 ]
  • [ 32316-92-0 ]
  • [ 157924-74-8 ]
  • 10
  • [ 16932-45-9 ]
  • [ 32316-92-0 ]
  • 2-(2,6-dimethoxyphenyl)naphthalene [ No CAS ]
  • 11
  • [ 1000623-95-9 ]
  • [ 32316-92-0 ]
  • [ 1401102-55-3 ]
YieldReaction ConditionsOperation in experiment
89% With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; In ethanol; water; toluene; at 90℃;Inert atmosphere; Pd(PPh3)4 (35mg, 0.03mmol) was added to a mixture of 3,6-bis(5-bromothiophen-2- yl)-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-1,4(2H,5H)-dione (0.35g, 0.51mmol) and 2-naphthyl boronic acid (0.22g, 1.29mmol) in toluene (25mL), ethanol (10mL) and aqueous Na2CO3 solution (2M, 5mL) under N2. After the reaction was heated overnight at 90C, the volatile was evaporated. The residue was treated with water and extracted with CH2Cl2. The organic layer was separated, dried over anhydrous MgSO4, filtered and then concentrated. The crude product was purified by column chromatography using petroleum ether/dichloromethane (v/v=3/1) as eluent to afford a deep mulberry solid in 89% yield (0.36g). 1H NMR (300MHz, CDCl3): delta 9.00 (d, J=4.14Hz, 2H), 8.13 (s, 2H), 7.76-7.90 (m, 8H), 7.60 (d, J=4.14Hz, 2H), 7.48-7.56 (m, 4H), 4.12 (m, 4H), 1.99 (m, 2H), 1.31-1.45 (m, 16H), 0.87-0.96 (m, 12H). 13C NMR (75MHz, CDCl3) delta 10.63, 14.09, 23.14, 23.78, 28.66, 30.46, 39.32, 46.06, 108.35, 123.99, 124.80, 124.95, 126.68, 126.91, 127.80, 128.25, 128.92, 129.06, 130.58, 133.34, 133.52, 136.80, 139.83, 149.72, 161.77. Anal. Calcd. for C50H52N2O2S2: C, 77.28; H, 6.74; N, 3.6; S, 8.25. Found: C, 77.07; H, 6.744; N, 3.57; S, 8.378. MALDI-TOF: m/z 777.631 (100%) M+ (calcd. 777.347).
  • 12
  • [ 10323-39-4 ]
  • [ 32316-92-0 ]
  • [ 1609538-22-8 ]
  • 13
  • [ 618-89-3 ]
  • [ 32316-92-0 ]
  • methyl 3-(naphthalen-2-yl)benzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
76% With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; In 1,4-dioxane; water; at 80℃; for 3.5h; To a solution of <strong>[618-89-3]methyl 3-bromobenzoate</strong> 13 (667 μL, 4.65 mmol) in 1,4-dioxane/H2O = 2:1 (15 mL) were added 2-naphthylboronic acid (1.20 g, 6.98 mmol), Na2CO3 (690 mg, 6.51 mmol) and tetrakis(triphenylphosphine)palladium (107 mg, 0.0930 mmol). The reaction mixture was stirred for 3.5 h at 80 C. Then, H2O was added and the whole was extracted with AcOEt x 2. The organic layer was washed with brine, dried over Na2SO4, filtered, and concentrated in vacuo. The residue was purified by means of silica gel column chromatography (eluent: n-hexane/AcOEt) to obtain 14 as a colorless oil (76%). 1H NMR (500 MHz, CDCl3) δ: 8.41 (1H, dd, J = 1.7, 1.7 Hz), 8.09 (1H, d, J = 1.1 Hz), 8.05 (1H, m), 7.92-7.89 (4H, m), 7.77 (1H, dd, J = 8.6, 1.7 Hz), 7.56 (1H, dd, J = 7.7, 7.7 Hz), 7.53-7.51 (2H, m), 3.93 (3H, s).
  • 14
  • [ 32316-92-0 ]
  • [ 479-79-8 ]
  • 5,6-dipropyltetraphene [ No CAS ]
  • 15
  • [ 1120-95-2 ]
  • [ 32316-92-0 ]
  • 3-(naphthalen-2-yl)pyridazine [ No CAS ]
  • 16
  • [ 10485-09-3 ]
  • [ 32316-92-0 ]
  • [ 20924-22-5 ]
YieldReaction ConditionsOperation in experiment
67% With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In Dimethyl ether; water; at 90℃; for 6h;Inert atmosphere; (3) Synthesis of 2-(1H-indene-2-yl)naphthalene Finally, 2.7 g (13.8 mmol) of <strong>[10485-09-3]2-bromoindene</strong> was added to a 100 mL Schlenk flask, and dissolved in a mixed solution of 60 mL of DME (dimethyl ether) and 20 mL of water. 3.4 g (18 mmol) of 2-naphthalene boronic acid and 2.8 g (21 mmol) of K2CO3 were added thereto, and argon gas was bubbled therein for 10 min to remove oxygen in the solvent. Thereafter, heating was initiated under an argon atmosphere, and when the temperature reached 90 C., 800 mg (0.7 mmol, 5 mol %) of palladium(0)tetrakis(triphenylphosphine) (Pd/C) was added thereto, and stirred for 6 h. Thereafter, the reaction mixture was cooled to room temperature, and 200 mL of water was poured thereto to filter the resulting brown precipitate, which was washed with about 50 mL of ether, and then dried, thereby obtaining 2.4 g (67%) of a white solid. 1H NMR (500 MHz, CDCl3): δ 3.96 (2H, s), 7.23 (1H, m), 7.31 (1H, m), 7.48-7.54 (4H, m), 7.69-7.74 (1H, m), 7.76-7.83 (4H, m), 8.01 (1H, s).
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