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[ CAS No. 87199-16-4 ] {[proInfo.proName]}

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Chemical Structure| 87199-16-4
Chemical Structure| 87199-16-4
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Product Details of [ 87199-16-4 ]

CAS No. :87199-16-4 MDL No. :MFCD00161356
Formula : C7H7BO3 Boiling Point : -
Linear Structure Formula :- InChI Key :HJBGZJMKTOMQRR-UHFFFAOYSA-N
M.W : 149.94 Pubchem ID :2734356
Synonyms :
Chemical Name :(3-Formylphenyl)boronic acid

Calculated chemistry of [ 87199-16-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 41.66
TPSA : 57.53 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.29
Log Po/w (WLOGP) : -0.82
Log Po/w (MLOGP) : -0.36
Log Po/w (SILICOS-IT) : -0.6
Consensus Log Po/w : -0.3

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.22
Solubility : 8.95 mg/ml ; 0.0597 mol/l
Class : Very soluble
Log S (Ali) : -1.06
Solubility : 13.1 mg/ml ; 0.087 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.22
Solubility : 9.08 mg/ml ; 0.0605 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.46

Safety of [ 87199-16-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 87199-16-4 ]

* 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.

  • Upstream synthesis route of [ 87199-16-4 ]
  • Downstream synthetic route of [ 87199-16-4 ]

[ 87199-16-4 ] Synthesis Path-Upstream   1~23

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  • [ 3972-65-4 ]
Reference: [1] Patent: US2003/83361, 2003, A1,
  • 2
  • [ 87199-16-4 ]
  • [ 90-05-1 ]
  • [ 66855-92-3 ]
YieldReaction ConditionsOperation in experiment
23% With pyridine; copper diacetate In dichloromethane at 20℃; Molecular sieve a) 3-(2-methoxyphenoxy)benzaldehyde(3-Formylphenyl)boronic acid (5.0 g, 33 mmol) and guaiacol (2.8 g, 22 mmol) were mixed with Cu(OAc)2 (4.0 g, 22 mmol), 4A molecular sieves and pyridine (9 mL) in dry EPO <DP n="26"/>dichloromethane (150 mL) and the resulting mixture was stirred overnight at room temperature. The reaction mixture was filtered and concentrated. Column cromatography on SiO2 gave the title compound as an oil (1.7 g, 23percent).1R NMR (400 MHz, CDCB) δ 9.95 (s, IH), 7.58-7.54 (m, IH), 7.47 (t, J= 7.S Hz, IH), 7.38-7.34 (m, IH), 7.26-7.19 (m, 2H), 7.08-7.02 (m, 2H), 7.01-6.95 (m, IH), 3.82 (s, 3H)GC-MS m/z: 228.0 [M]
23% With pyridine; copper diacetate In dichloromethane at 20℃; Molecular sieve a) 3-(2-methoxyphenoxy)benzaldehyde(3-Formylphenyl)boronic acid (5.0 g, 33 mmol) and guaiacol (2.8 g, 22 mmol) were mixed with Cu(OAc)2 (4.0 g, 22 mmol), 4A molecular sieves and pyridine (9 mL) in dry dichloromethane (150 mL) and the resulting mixture was stirred overnight at room temperature. The reaction mixture was filtered and concentrated. Column cromatography on SiO2 gave the title compound as an oil (1.7 g, 23percent).1H NMR (400 MHz, CDC13) δ 9.95 (s, IH), 7.58-7.54 (m, IH), 7.47 (t, J= 7.8 Hz, IH), 7.38-7.34 (m, IH), 7.26-7.19 (m, 2H), 7.08-7.02 (m, 2H), 7.01-6.95 (m, IH), 3.82 (s, 3H)GC-MS m/z: 228.0 [M]
23% With pyridine; copper diacetate In dichloromethane at 20℃; Molecular sieve a) 3-(2-methoxyphenoxy)benzaldehyde(3-Formylphenyl)boronic acid (5.0 g, 33 mmol) and guaiacol (2.8 g, 22 mmol) were mixed with Cu(OAc)2 (4.0 g, 22 mmol), 4A molecular sieves and pyridine (9 mL) in dry EPO <DP n="26"/>dichloromethane (150 mL) and the resulting mixture was stirred overnight at room temperature. The reaction mixture was filtered and concentrated. Column cromatography on SiO2 gave the title compound as an oil (1.7 g, 23percent).1H NMR (400 MHz, CDCB) δ 9.95 (s, IH), 7.58-7.54 (m, IH), 7.47 (t, J= 7.8 Hz, IH), 7.38-7.34 (m, IH), 7.26-7.19 (m, 2H), 7.08-7.02 (m, 2H), 7.01-6.95 (m, IH), 3.82 (s, 3H)GC-MS m/z: 228.0 [M]
Reference: [1] Journal of Medicinal Chemistry, 2006, vol. 49, # 9, p. 2669 - 2672
[2] Patent: WO2006/107252, 2006, A1, . Location in patent: Page/Page column 24-25
[3] Patent: WO2006/107253, 2006, A1, . Location in patent: Page/Page column 29
[4] Patent: WO2006/107254, 2006, A1, . Location in patent: Page/Page column 24; 25
  • 3
  • [ 540777-53-5 ]
  • [ 121-43-7 ]
  • [ 87199-16-4 ]
YieldReaction ConditionsOperation in experiment
88%
Stage #1: for 1 h; Cooling with ice
Stage #2: With sulfuric acid In tetrahydrofuran; water at 20℃; for 14 h;
Separately, a three-necked flask having a capacity of 3 liters was charged with 154.8 ml of trimethyl borate and then with 915 ml of THF to prepare a solution of trimethyl borate in THF. The solution was agitated while a nitrogen gas flowed through the flask and the solution was cooled with ice. The ice-cooled THF solution was mixed with the Grignard reagent fed into the 3 liter flask through a stainless steel pipe. The resultant reaction mixture liquid was agitated for one hour while cooling with ice, and then further mixed with an aqueous sulfuric acid solution prepared from 30 ml of concentrated sulfuric acid and 480 ml of water. The temperature of the resultant admixture liquid was raised to room temperature and, then, the admixture liquid was agitated at this temperature for 2 hours. Thereafter, the agitation was stopped and the resultant reaction mixture liquid was left to stand in the ambient atmosphere for one night. The precipitate generated in the reaction mixture liquid was removed by filtration and the resultant filtrate was concentrated. The resultant concentration residue was mixed with water in a volume equal to that of the concentration residue, the resultant mixture liquid was agitated at room temperature for one hour. The resultant solid fraction was collected from the mixture liquid by filtration and dried. The target compound 3-formylphenylboronic acid was obtained in an amount of 123.46g. The yield thereof was 88percent. The results of the1H-NMR measurement of the resultant target compound (200 MHz, δ ppm, CDCl3) were as follows. 7.54 (t, J = 7.5 Hz, 1H), 7.93 (d, J = 6.1 Hz, 1H), 7.9 - 8.1 (br. d, 1H), 8.2 - 8.3 (br. s, 1H), 10.04 (s, 1H)
Reference: [1] Patent: EP1460059, 2004, A1, . Location in patent: Page 9
  • 4
  • [ 17933-03-8 ]
  • [ 87199-16-4 ]
YieldReaction ConditionsOperation in experiment
73% With dipotassium peroxodisulfate; iron(II) acetylacetonate In water; acetonitrile at 80℃; for 12 h; Ferroacetylacetonate (0.025mmol), polymethylhydrogensiloxane0 75mmol), Potassium persulfate (0.25mmol), lah (0.25mmol), AcetonitrilelmL),waterlmL),in the reaction mixture 80 ° C reaction under 12 h. The reaction is finished adding ammonia water (2 ml) to remove the peripheric, add saturated salt water 10 ml, and extraction with ethyl ether (10 ml × 3), the combined organic phase, pressure reducing evaporate the solvent column chromatography to obtain yield 73percent.
Reference: [1] Patent: CN107216242, 2017, A, . Location in patent: Paragraph 0092; 0093
  • 5
  • [ 98527-70-9 ]
  • [ 68-12-2 ]
  • [ 87199-16-4 ]
YieldReaction ConditionsOperation in experiment
106.5 g
Stage #1: With n-butyllithium In tetrahydrofuran; hexane at -60 - 20℃; Inert atmosphere
Stage #2: With hydrogenchloride In tetrahydrofuran; hexane; water at 20℃;
Under nitrogen, the above-obtained m-bromobenzeneboronic acid trimer was added to anhydrous tetrahydrofuran (600 ml)After the addition, transfer to a 2 L three-necked flask and add dimethylformamide (80.4 g, 1.1 mol). Then cool the system to -Below 70 ° C, 440 ml (1.1 moles) of 2.5 M n-butyllithium hexane solution was slowly added dropwise, and the temperatureThe maximum is not more than -60 ° C, and the addition is continued until the stirring is continued for 1 to 3 hours, followed by natural stirring to room temperature3-5 hours. TLC detection reaction is completed, the system cooled to 0 , adding 10percent hydrochloric acid aqueous solution quenching reaction, adjust the PH to1-2 continue at room temperature for 2-3 hours to ensure that the trimer hydrolysis is complete. The reaction solution was distilled, and the organic solvent was distilled and solidPrecipitation, filtration, toluene after recrystallization to be light yellow solid aldehyde phenyl benzene boric acid 106.5 grams, HPLC: 99.5percent, the total yield of two steps71percent
Reference: [1] Patent: CN105037408, 2017, B, . Location in patent: Paragraph 0023; 0026; 0027; 0036; 0037
  • 6
  • [ 68-12-2 ]
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YieldReaction ConditionsOperation in experiment
86.6 g
Stage #1: With n-butyllithium In tetrahydrofuran; hexane at -80 - 20℃; Inert atmosphere
Stage #2: With hydrogenchloride In tetrahydrofuran; hexane; water at 20℃;
Under nitrogen protection, the above-obtained iodobenzeneboronic acid trimer was added to 500 ml of anhydrous tetrahydrofuranAfter the addition, the mixture was transferred to a 2 L three-necked flask and dimethylformamide (65.7 g, 0.90 mol) was added. The system was then cooled to -75 ° C to -80 ° C and a slow dropwise addition of 609 ml (0.98 mol) of 1.6 M n-butyllithium hexane solution was added dropwise. The addition temperature was not higher than -70 ° C during the addition and the temperature The reaction was continued for 1 to 3 hours, followed by spontaneously stirring at room temperature for 3-5 hours. TLC detection reaction is completed, the system cooled to 0 , adding 15percent hydrochloric acid aqueous solution quenching reaction, adjust the PH to 1-2 to room temperature stirring for 3-5 hours to ensure that the trimer hydrolysis complete. The reaction solution was distilled and the organic solvent was distilled, and the residue was precipitated by cooling. After recrystallization from acetonitrile, 86.6 g of aldehyde phenylbenzene borate was obtained as a pale yellow solid, and 99.8percent by HPLC and 77percent in two steps.
Reference: [1] Patent: CN105037408, 2017, B, . Location in patent: Paragraph 0026; 0027; 0033; 0036; 0037
  • 7
  • [ 68578-52-9 ]
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Reference: [1] Patent: US2004/49050, 2004, A1,
  • 8
  • [ 17789-14-9 ]
  • [ 87199-16-4 ]
Reference: [1] Chemical Communications, 2010, vol. 46, # 15, p. 2677 - 2679
[2] Journal of the American Chemical Society, 2012, vol. 134, # 28, p. 11667 - 11673
[3] Organic Letters, 2012, vol. 14, # 18, p. 4814 - 4817,4
  • 9
  • [ 480424-60-0 ]
  • [ 87199-16-4 ]
Reference: [1] Journal of the American Chemical Society, 2012, vol. 134, # 28, p. 11667 - 11673
  • 10
  • [ 5419-55-6 ]
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Reference: [1] ChemCatChem, 2018, vol. 10, # 19, p. 4253 - 4257
  • 11
  • [ 79421-98-0 ]
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Reference: [1] , Gmelin Handbook: B: B-Verb.13, 4.7.2.5, page 209 - 219,
  • 12
  • [ 3132-99-8 ]
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Reference: [1] ChemCatChem, 2018, vol. 10, # 19, p. 4253 - 4257
  • 13
  • [ 7732-18-5 ]
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Reference: [1] Arkiv foer Kemi, [2] Arkiv foer Kemi, 1957, vol. 10, p. 507 - 511
[3] , Gmelin Handbook: B: B-Verb.13, 4.7.2.5, page 209 - 219,
  • 14
  • [ 112626-62-7 ]
  • [ 87199-16-4 ]
Reference: [1] Arkiv foer Kemi, 1957, vol. 10, p. 507,509
  • 15
  • [ 87199-16-4 ]
  • [ 767-00-0 ]
  • [ 90178-72-6 ]
Reference: [1] Journal of Medicinal Chemistry, 2017, vol. 60, # 14, p. 6384 - 6399
  • 16
  • [ 87199-16-4 ]
  • [ 150255-96-2 ]
YieldReaction ConditionsOperation in experiment
68%
Stage #1: for 8 h; Heating / reflux
Stage #2: at 20℃; for 12 h;
In a three-necked flask with a capacity 3 liters, 123.4g of the 3-formylphenylboronic acid prepared in Production Example 2, 68.6g of hydroxylamine hydrochloride, 1050 ml of formic acid and 112.1g of sodium formate are placed and mixed with each other. The resultant mixture liquid was heated for 8 hours while refluxing. The resultant reaction mixture liquid was left to stand in the ambient atmosphere for one night. Thereafter, in the case where a precipitate was generated in the reaction mixture liquid, this mixture liquid was agitated while cooling with ice and, in the case where no precipitate was generated in the reaction mixture liquid, the mixture liquid was mixed with a small amount of precipitation seed particles and agitated. From the resultant reaction mixture liquid, the solid precipitate was collected, by filtration and dried. The target compound, 3-cyanophenylboronic acid was obtained in an amount of 82.0g. The yield thereof was 68percent. The results of the 1H-NMR measurement of the target compound (200 MHz, δ ppm, CDCl3) were shown below. 7.47 (t, J = 7.7 Hz, 1H), 7.69 (d, J = 7.9 Hz, 1H), 7.9 - 8.0 (br. d, 1H), 8.0 - 8.1 (br. s, 1H)
Reference: [1] Patent: EP1460059, 2004, A1, . Location in patent: Page 9
[2] Synlett, 2011, # 15, p. 2223 - 2227
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  • [ 87199-16-4 ]
  • [ 19524-06-2 ]
  • [ 208190-04-9 ]
YieldReaction ConditionsOperation in experiment
94%
Stage #1: With sodium carbonate In water; toluene at 0 - 20℃; Inert atmosphere
Stage #2: With tetrakis(triphenylphosphine) palladium(0) In water; toluene at 85℃; for 18 h; Inert atmosphere
A mixture of 4-bromopyridine hydrochloride 15 (2.00 g, 10.3 mmol, 1.0 equiv) in water (16 ml) and toluene (22 ml) was cooled to 0 °C and a solution of Na2CO3 (2.51 g, 23.8 mmol, 2.3 equiv) in water (26 ml) was added. After warming to rt, 3-formylphenylboronic acid 16 (1.62 g, 10.8 mmol, 1.04 equiv) and Pd(PPh3)4 (0.600 g, 0.515 mmol, 0.05 equiv) were added and the reaction mixture was stirred at 85 °C for 18 h. Then, the cooled solution was diluted with CH2Cl2 (40 ml) and the layers were separated. The aqueous layer was extracted with CH2Cl2 (2 × 16 ml) and the combined organic layers were dried over MgSO4. The solvent was removed under reduced pressure and the crude product was purified by column chromatography (n-hexane/EtOAc 4:1 → 1:4, v/v) to obtain 17 as a white solid (1.77 g, 94percent); mp: 34–36 °C; IR (KBr): ν˜ ν˜ = 3440, 3025, 1689, 1582, 1379, 1188, 789, 690, 653 cm−1; 1H NMR (400 MHz, CDCl3): δ = 7.51–7.53 (m, 2H), 7.63–7.67 (m, 1H), 7.87–7.94 (m, 2H), 8.12–8.13 (m, 1H), 8.68–8.70 (m, 2H), 10.08 (s, 1H); 13C NMR (100 MHz, CDCl3): δ = 121.7, 127.9, 130.0, 130.5, 132.9, 137.2, 139.3, 147.0, 150.6, 191.8; ESI-HRMS m/z calcd for C12H9NO: 206.05764 [M+Na]+, 389.12605 [2M+Na]+, found: 206.05779, 389.12615
Reference: [1] Bioorganic and Medicinal Chemistry, 2012, vol. 20, # 21, p. 6465 - 6481,17
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  • [ 208190-04-9 ]
Reference: [1] Organic Letters, 2004, vol. 6, # 19, p. 3337 - 3340
[2] Beilstein Journal of Organic Chemistry, 2012, vol. 8, p. 841 - 849
  • 19
  • [ 76-09-5 ]
  • [ 87199-16-4 ]
  • [ 380151-86-0 ]
YieldReaction ConditionsOperation in experiment
100% at 20℃; for 18 h; Inert atmosphere Stage 1. 3-(4,4, 5, 5-Tetramethyl- 1, 3,2-dioxaborolan-2-yl)benzaldehyde To a solution of 3-formyl phenylboronic acid (5 g, 33 mmol) in anhydrous THF (50 mL) was added pinacol (4.34 g, 37 mmol). The reaction mixture was allowed to stir at RT under nitrogen for 18 hrs before concentration in vacuo. The crude residue was dissolved in DCM (150 mL) and washed with water (3 x 100 mL). The organic layer was dried over MgSO4 and evaporated in vacuo to give the title compound as a yellow oil (7.73 g, 100percent).1H NMR (300 MHz, ODd3) ö ppm: 10.06 (1H, 5), 8.31 (1H, 5), 8.07 (1H, d, J=7.4 Hz),7.99 (1H, dt, J=1.5, 7.4 Hz), 7.54 (1H, t, J=7.4 Hz), 1.38 (12H, 5).
Reference: [1] Patent: WO2014/1802, 2014, A1, . Location in patent: Page/Page column 39; 40
[2] Chemical Biology and Drug Design, 2010, vol. 76, # 1, p. 17 - 24
[3] Canadian Journal of Chemistry, 2001, vol. 79, # 7, p. 1115 - 1123
[4] Canadian Journal of Chemistry, 2001, vol. 79, # 7, p. 1115 - 1123
[5] Molecules, 2013, vol. 18, # 10, p. 12346 - 12367
[6] Organic Letters, 2015, vol. 17, # 12, p. 3086 - 3089
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  • [ 4595-59-9 ]
  • [ 87199-16-4 ]
  • [ 198084-12-7 ]
YieldReaction ConditionsOperation in experiment
60%
Stage #1: With sodium carbonate In water; toluene for 0.333333 h;
Stage #2: at 80℃; for 16 h;
Example 271; 4- (5-pyrimidinyl) benzaldehyde; 5-Bromopyrimidine (159 mg, 1 mmol) was dissolved in toluene (5 mL) and treated with tetrakis (triphenylphosphine)-palladium (0) (116 mg, 0.1 equivalent) and a 2 M solution of sodium carbonate (1 mL, 2 equivalents). The mixture was stirred under an argon atmosphere for 20 min. followed by addition of 3-formylphenyl boronic acid (165 mg, 1.1 equivalensts) in ethanol (1 mL). The reaction was heated to 80 C and stirred for 16 hrs. The mixture was filtered and partitioned between ethyl acetate and water. The organic layer was washed with brine, dried over magnesium sulfate, filtered, and the solvent was removed by evaporation. This material was purified using hexanes: dichloromethane (1: 1) followed by dichloromethane: methanol (97: 3) to give 110 mg (60percent) of the title compound.
60%
Stage #1: With sodium carbonate In water; toluene for 0.333333 h;
Stage #2: at 80℃; for 16 h;
EXAMPLE 271
4-(5-pyrimidinyl)benzaldehyde
5-Bromopyrimidine (159 mg, 1 mmol) was dissolved in toluene (5 mL) and treated with tetrakis(triphenylphosphine)-palladium(0) (116 mg, 0.1 equivalent) and a 2 M solution of sodium carbonate (1 mL, 2 equivalents).
The mixture was stirred under an argon atmosphere for 20 min. followed by addition of 3-formylphenyl boronic acid (165 mg, 1.1 equivalensts) in ethanol (1 mL).
The reaction was heated to 80° C. and stirred for 16 hrs.
The mixture was filtered and partitioned between ethyl acetate and water.
The organic layer was washed with brine, dried over magnesium sulfate, filtered, and the solvent was removed by evaporation.
This material was purified using hexanes:dichloromethane (1:1) followed by dichloromethane:methanol (97:3) to give 110 mg (60percent) of the title compound.
Reference: [1] Patent: WO2005/61487, 2005, A1, . Location in patent: Page/Page column 157
[2] Patent: US2005/159469, 2005, A1, . Location in patent: Page/Page column 104
  • 21
  • [ 87199-16-4 ]
  • [ 443776-76-9 ]
Reference: [1] Molecules, 2013, vol. 18, # 10, p. 12346 - 12367
  • 22
  • [ 392-83-6 ]
  • [ 87199-16-4 ]
  • [ 675596-31-3 ]
Reference: [1] European Journal of Medicinal Chemistry, 2017, vol. 138, p. 458 - 479
  • 23
  • [ 3034-53-5 ]
  • [ 87199-16-4 ]
  • [ 885465-97-4 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2013, vol. 23, # 20, p. 5523 - 5527
[2] Journal of Medicinal Chemistry, 2014, vol. 57, # 13, p. 5800 - 5816
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