1196473-37-6|Benzo[c][1,2]oxaborole-1,6(3H)-diol| Ambeed

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Quality Control of [ 1196473-37-6 ] Purity: 95% SDS Specification

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Product Details of [ 1196473-37-6 ]

CAS No. :	1196473-37-6
Formula :	C₇H₇BO₃
M.W :	149.94
SMILES Code :	OB1OCC2=CC=C(O)C=C12
MDL No. :	MFCD22200367
InChI Key :	VVRHWLMUVDGIJJ-UHFFFAOYSA-N
Pubchem ID :	52919291

Safety of [ 1196473-37-6 ]

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H315-H319-H335
Precautionary Statements:	P261-P305+P351+P338

Computational Chemistry of [ 1196473-37-6 ] Show Less

Physicochemical Properties

Num. heavy atoms	11
Num. arom. heavy atoms	0
Fraction Csp3	0.14
Num. rotatable bonds	0
Num. H-bond acceptors	3.0
Num. H-bond donors	2.0
Molar Refractivity	40.74
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	49.69 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	0.0
Log P_o/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry	0.45
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	0.76
Log P_o/w (MLOGP)? MLOGP: Topological method implemented from Moriguchi I. et al. 1992 Chem. Pharm. Bull. Moriguchi I. et al. 1994 Chem. Pharm. Bull. Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.	-0.66
Log P_o/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	-1.37
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	-0.16

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-1.05
Solubility	13.3 mg/ml ; 0.0885 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Very soluble
Log S (Ali)? Ali: Topological method implemented from Ali J. et al. 2012 J. Chem. Inf. Model.	-1.06
Solubility	13.0 mg/ml ; 0.0868 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Very soluble
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	0.77
Solubility	873.0 mg/ml ; 5.82 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble

Pharmacokinetics

GI absorption? Gatrointestinal absorption: according to the white of the BOILED-Egg	High
BBB permeant? BBB permeation: according to the yolk of the BOILED-Egg	Yes
P-gp substrate? P-glycoprotein substrate: SVM model built on 1033 molecules (training set) and tested on 415 molecules (test set) 10-fold CV: ACC=0.72 / AUC=0.77 External: ACC=0.88 / AUC=0.94	No
CYP1A2 inhibitor? Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.83 / AUC=0.90 External: ACC=0.84 / AUC=0.91	No
CYP2C19 inhibitor? Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.80 / AUC=0.86 External: ACC=0.80 / AUC=0.87	No
CYP2C9 inhibitor? Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set) and tested on 2075 molecules (test set) 10-fold CV: ACC=0.78 / AUC=0.85 External: ACC=0.71 / AUC=0.81	No
CYP2D6 inhibitor? Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set) and tested on 1068 molecules (test set) 10-fold CV: ACC=0.79 / AUC=0.85 External: ACC=0.81 / AUC=0.87	No
CYP3A4 inhibitor? Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set) and tested on 2579 molecules (test set) 10-fold CV: ACC=0.77 / AUC=0.85 External: ACC=0.78 / AUC=0.86	No
Log Kp (skin permeation)? Skin permeation: QSPR model implemented from Potts RO and Guy RH. 1992 Pharm. Res.	-6.9 cm/s

Druglikeness

Lipinski? Lipinski (Pfizer) filter: implemented from Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev. MW ≤ 500 MLOGP ≤ 4.15 N or O ≤ 10 NH or OH ≤ 5	0.0
Ghose? Ghose filter: implemented from Ghose AK. et al. 1999 J. Comb. Chem. 160 ≤ MW ≤ 480 -0.4 ≤ WLOGP ≤ 5.6 40 ≤ MR ≤ 130 20 ≤ atoms ≤ 70	None
Veber? Veber (GSK) filter: implemented from Veber DF. et al. 2002 J. Med. Chem. Rotatable bonds ≤ 10 TPSA ≤ 140	0.0
Egan? Egan (Pharmacia) filter: implemented from Egan WJ. et al. 2000 J. Med. Chem. WLOGP ≤ 5.88 TPSA ≤ 131.6	0.0
Muegge? Muegge (Bayer) filter: implemented from Muegge I. et al. 2001 J. Med. Chem. 200 ≤ MW ≤ 600 -2 ≤ XLOGP ≤ 5 TPSA ≤ 150 Num. rings ≤ 7 Num. carbon > 4 Num. heteroatoms > 1 Num. rotatable bonds ≤ 15 H-bond acc. ≤ 10 H-bond don. ≤ 5	1.0
Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat implemented from Martin YC. 2005 J. Med. Chem.	0.55

Medicinal Chemistry

PAINS? Pan Assay Interference Structures: implemented from Baell JB. & Holloway GA. 2010 J. Med. Chem.	0.0 alert
Brenk? Structural Alert: implemented from Brenk R. et al. 2008 ChemMedChem	1.0 alert: heavy_metal
Leadlikeness? Leadlikeness: implemented from Teague SJ. 1999 Angew. Chem. Int. Ed. 250 ≤ MW ≤ 350 XLOGP ≤ 3.5 Num. rotatable bonds ≤ 7	No; 1 violation:MW<1.0
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties, trained on 12'782'590 molecules and tested on 40 external molecules (r² = 0.94)	4.03

Application In Synthesis of [ 1196473-37-6 ]

* 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 [ 1196473-37-6 ]

[ 1196473-37-6 ] Synthesis Path-Downstream 1~35

1
[ 1196473-37-6 ]
[ 352-11-4 ]
[ 1222010-61-8 ]

Yield	Reaction Conditions	Operation in experiment
88.4%		6-Hydroxyl-l,3-dihydro-l-hydroxy-2,l-benzoxaborole (lmmol) was dissolved in DMF (1OmL) and cooled to 00C with ice bath. To this solution under nitrogen were added in sequence sodium hydride (160mg, 4mmol, 4.0eq) and 1- (chloromethyl)-4-fluorobenzene (0.485mL, 4mmol, 4.0eq). The reaction mixture was stirred for 2 hours then treated with IM HCl (10ml). After extraction with ethyl acetate, the organic layer was washed with water and saturated brine. After rotary evaporation, the residue was purified by column chromatography over silica gel to give the title compound (228.2mg, 88.4percent yield). 1H NMR (300 MHz, DMSO-d6): delta 9.13 (s, IH), 7.53-7.11 (m, 7H), 5.10 (s, 2H) and 4.91 (s, 2H) ppm. Mp 136-137°C.

References: [1]Patent: WO2010/45503,2010,A1 .Location in patent: Page/Page column 155; 156.

2
[ 1196473-37-6 ]
[ 3958-60-9 ]
[ 1222010-64-1 ]

Yield	Reaction Conditions	Operation in experiment
40%		Compound 42 (200 mg, 1.33 mmol) was dissolved in DMF (9.0 mL) and cooled to 0 0C with ice bath. To this solution under nitrogen were added in sequence NaH (60percent in mineral oil, 133 mg, 3.33 mmol) and l-(bromomethyl)-2-nitrobenzene (432 mg, 2.00 mmol). The reaction mixture was stirred for 1 h then treated with 1.0 M HCl (10.0 mL). After extraction with ethyl acetate, the organic phase was washed with water and saturated brine. After rotary evaporation, the residue was purified by column chromatography over silica gel to give the title compound (153 mg, 40percent yield). 1H NMR (300 MHz, DMSO-d6): delta 9.17 (s, IH), 8.15 (d, J = 7.2 Hz, IH), 7.83- 7.76 (m, 2H), 7.66-7.59 (m, IH), 7.37-7.30 (m, 2H), 7.15 (dd, J = 8.1 2.4 Hz, IH), 5.48 (s, 2H) and 4.92 (s, 2H) ppm; Mp: 135-138 0C.

References: [1]Patent: WO2010/45503,2010,A1 .Location in patent: Page/Page column 156.

3
[ 1196473-37-6 ]
[ 345-35-7 ]
[ 1222010-58-3 ]

Yield	Reaction Conditions	Operation in experiment
55.7%		6-Hydroxyl-l,3-dihydro-l-hydroxy-2,l-benzoxaborole (lmmol) was dissolved in DMF (1OmL) and cooled to 00C with ice bath. To this solution under nitrogen were added in sequence sodium hydride (160mg, 4mmol, 4.0eq) and 1- (chloromethyl)-2-fluorobenzene (0.485mL, 4mmol, 4.0eq). The reaction mixture was stirred for 2 hours then treated with IM HCl (10ml). After extraction with ethyl acetate, the organic layer was washed with water and brine. The residue after rotary evaporation was purified by column chromatography over silica gel to give the title compound (143.6mg, 55.7percent yield). 1H NMR (300 MHz, DMSO-d6): delta 9.13 (s, IH), 7.58-7.12 (m, 7H), 5.16(s, 2H) and 4.92 (s, 2H) ppm. Mp 129-131°C.

References: [1]Journal of Medicinal Chemistry,2011,vol. 54,p. 1276 - 1287.
[2]Patent: WO2010/45503,2010,A1 .Location in patent: Page/Page column 155.

4
[ 1196473-37-6 ]
[ 103-71-9 ]
[ 1222010-52-7 ]

Yield	Reaction Conditions	Operation in experiment
18%		6-Hydroxyl-l,3-dihydro-l-hydroxy-2,l-benzoxaborole (0.667mmol) was dissolved in DMF (1OmL) and cooled to 00C with ice bath. To this solution under nitrogen were added in sequence triethylamine (0.28ml, 2mmol, 3.0eq) and isocyanatobenzene (0.852mL, 6.67mmol, lO.Oeq). The reaction mixture was stirred for 2 days at room temperature then treated with IM HCl (10ml). After extraction with ethyl acetate, the organic layer was washed with water and brine. The residue after rotary evaporation was purified by column chromatography over silica gel to give the title compound (32mg, 18percent yield). 1H NMR (300 MHz, DMSO-d6): delta 10.23 (s, IH), 9.25 (s, IH), 7.53-7.02 (m, 8H) and 5.00 (s, 2H) ppm.

References: [1]Journal of Medicinal Chemistry,2011,vol. 54,p. 1276 - 1287.
[2]Patent: WO2010/45503,2010,A1 .Location in patent: Page/Page column 154.
[3]ACS Medicinal Chemistry Letters,2010,vol. 1,p. 165 - 169.

5
[ 1196473-37-6 ]
[ 3173-53-3 ]
[ 1222010-55-0 ]

Yield	Reaction Conditions	Operation in experiment
13%		6-Hydroxyl-l,3-dihydro-l-hydroxy-2,l-benzoxaborole (0.667mmol) was dissolved in toluene (1OmL) and cooled to 00C with ice bath. To this solution under nitrogen were added in sequence triethylamine (0.28ml, 2mmol, 3.0eq) and isocyanatocyclohexane (0.852mL, 6.67mmol, lO.Oeq). The reaction mixture was stirred for 2 days at room temperature then treated with IM HCl (10ml). The white solid was filtrated then purified by column chromatography over silica gel and recrystallization to give the title compound (24mg, 13percent yield). 1H NMR (300 MHz, Acetone-de): delta 8.09 (s, IH), 7.42-7.37 (m, 2H), 7.19 (dd, J = 8.4 2.1 Hz, IH), 6.65 (m, IH), 5.00 (s, 2H), 3.46 (m, IH) and 1.98-1.15 (m, 10H) ppm. Mp 198-2000C.

References: [1]Journal of Medicinal Chemistry,2011,vol. 54,p. 1276 - 1287.
[2]Patent: WO2010/45503,2010,A1 .Location in patent: Page/Page column 155.

6
[ 1222010-47-0 ]
[ 1196473-37-6 ]

Yield	Reaction Conditions	Operation in experiment
98%	With hydrogen;palladium 10% on activated carbon; In methanol; at 20℃;	H178 (13mmol) was dissolved in MeOH (300mL). To this solution under nitrogen was added 10percent Pd/C (200mg). The reaction mixture was vacuumed and backfilled hydrogen for 3 times, then stirred overnight at room temperature. After filtration and rotary evaporation, the residue was purified by recrystallization to give H181 (1.98mg, 98percent yield). 1H NMR (300 MHz, DMSO-d6): delta 9.29 (s, 1H), 9.04 (s, 1H), 7.18 (d, J = 8.4 Hz, 2H), 6.87 (dd, J = 8.1 2.4 Hz, 1H) and 4.86 (s, 2H) ppm. Mp 133-135°C.
98%	With hydrogen;palladium 10% on activated carbon; In methanol; at 20℃;Inert atmosphere;	H134 (13mmol) was dissolved in MeOH (30OmL). To this solution under nitrogen was added 10percent Pd/C (200mg). The reaction mixture was vacuumed and backfilled hydrogen for 3 times, then stirred overnight at room temperature. After filtration and rotary evaporation, the residue was purified by recrystallization to give the title compound (1.98mg, 98percent yield). 1H NMR (300 MHz, DMSO-d6): delta 9.29 (s, IH), 9.04 (s, IH), 7.18 (d, J = 8.4 Hz, 2H), 6.87 (dd, J = 8.1 2.4 Hz, IH) and 4.86 (s, 2H) ppm.
	With hydrogen; palladium(II) hydroxide; In ethyl acetate; at 60℃; under 2585.81 Torr;Inert atmosphere;	To the solution of 6-(benzyloxy)benzo[c][l,2]oxaborol-l(3H)-ol (50 g, 208 mmol) in EtOAc (800 mL) under nitrogen is added Pd(OH)2 (5g). The reaction mixture is vacuumed and back-filled with hydrogen for three times, and then hydrogenated at 60°C and 50 psi overnight. After filtration and rotary evaporation, the residue is purified by recrystallization to give the desired compound.

References: [1]Patent: WO2011/49971,2011,A1 .Location in patent: Page/Page column 58.
[2]Patent: WO2010/45503,2010,A1 .Location in patent: Page/Page column 154.
[3]Journal of Medicinal Chemistry,2011,vol. 54,p. 1276 - 1287.
[4]ACS Medicinal Chemistry Letters,2010,vol. 1,p. 165 - 169.
[5]Patent: WO2014/149793,2014,A1 .Location in patent: Page/Page column 37.

7
[ 1196473-37-6 ]
[ 49608-01-7 ]
[ 1196473-56-9 ]

Yield	Reaction Conditions	Operation in experiment
		To a solution of <strong>[1196473-37-6]3H-benzo[c][1,2]oxaborole-1,6-diol</strong> (1.2 g, 8.0 mmol) in anhydrous dioxane (100 mL) was slowly added KHMDS (48 mL, 0.5 M solution in toluene, 24.0 mmol) at 0° C. After stirring for 15 min at room temperature, 6-chloro-nicotinic acid ethyl ester (2.97 g, 16.0 mmol) was added slowly to the reaction mixture at 0° C. The resulting mixture was stirred at 80° C. for 22 h. The reaction quenched by adding cold brine at 0° C. and the mixture was acidified to pH 3 using diluted hydrochloric acid. The resulting mixture was extract with EtOAc. The extract was washed with brine, dried and concentrated to dryness. The residue was purified by chromatography on silica gel (DCM/methanol=40:1) to give 0.521 g of material. This material was purified by prep-TLC (silica gel, THF/hexanes/AcOH=2:4:trace) to give 0.261 g of purer material which was purified again by chromatography on silica gel (DCM/methanol=40:1) to give 0.109 g of pure product as a pale-yellow solid. Mp 84-85° C. 1H NMR (400 MHz, DMSO-d6) delta 9.23 (s, 1H), 8.68 (d, J=2.34 Hz, 1H), 8.31 (dd, J=8.50, 2.34 Hz, 1H), 7.41-7.54 (m, 2H), 7.30 (dd, J=8.20, 2.34 Hz, 1H), 7.15 (d, J=8.50 Hz, 1H), 5.02 (s, 2H), 4.32 (q, J=7.03 Hz, 2H), 1.31 (t, J=7.03 Hz, 3H). MS (ESI) m/z=300 [M+H]+.

References: [1]Journal of Medicinal Chemistry,2015,vol. 58,p. 5344 - 5354.
[2]Patent: US2010/256092,2010,A1 .Location in patent: Page/Page column 83.

8
[ 33252-28-7 ]
[ 1196473-37-6 ]
[ 1196473-57-0 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate; In N,N-dimethyl-formamide; at 20 - 85℃;	To a solution of <strong>[1196473-37-6]3H-benzo[c][1,2]oxaborole-1,6-diol</strong> (0.47 g, 3.13 mmol) in anhydrous DMF (15 mL) were added K2CO3 (1.30 g, 9.4 mmol) and 6-chloro-nicotinonitrile (0.868 g, 6.27 mmol) at room temperature. After stirring for 18 h at 85° C., the reaction mixture was cooled to room temperature. The solid was filtered out and dissolved into water (20 mL) and acidified to pH 3 using diluted hydrochloric acid. The precipitate was collected and washed with water and dried to give 0.612 g of crude product which was purified by recrystallization from EtOAc/hexanes to give 0.361 g of pure product as a white solid. Mp 156-157° C. 1HNMR (400 MHz, DMSO-d6) delta 9.25 (s, 1H), 8.64 (d, J=2.05 Hz, 1H), 8.33 (dd, J=8.50, 2.34 Hz, 1H), 7.40-7.53 (m, 2H), 7.19-7.32 (m, 2H), 5.02 (s, 2H). MS (ESI) m/z=253 [M+H]+.

References: [1]Patent: US2010/256092,2010,A1 .Location in patent: Page/Page column 83.

9
[ 1196473-37-6 ]
[ 33252-29-8 ]
[ 1196473-54-7 ]

Yield	Reaction Conditions	Operation in experiment
	With caesium carbonate; In N,N-dimethyl-formamide; at 20 - 70℃;	To a solution of <strong>[1196473-37-6]3H-benzo[c][1,2]oxaborole-1,6-diol</strong> (2.0 g, 13.33 mmol) in anhydrous DMF (8 mL) were added Cs2CO3 (10.86 g, 33.33 mmol) and 6-chloro-pyridine-2-carbonitrile (1.71 g, 14.0 mmol) at room temperature. After stirring at 70° C. for 8 h, the reaction mixture was cooled to 0° C. diluted with water (20 mL) and acidified to pH 3 using diluted hydrochloric acid. The mixture was extracted with EtOAc. The extract was washed with brine and dried to give the crude product which was purified by chromatography on silica gel (DCM/MeOH=40:2) to give 2.20 g of product. 1HNMR (400 MHz, DMSO-d6) delta 9.23 (br. s., 1H), 8.08 (m, 1H), 7.78 (d, J=7.33 Hz, 1H), 7.35-7.56 (m, 3H), 7.29 (dd, J=8.20, 2.05 Hz, 1H), 5.01 (s, 2H). MS (ESI) m/z=251 [M-H]-.

References: [1]Patent: US2010/256092,2010,A1 .Location in patent: Page/Page column 82.

10
[ 1196473-37-6 ]
[ 33332-25-1 ]
[ 1196473-63-8 ]

Yield	Reaction Conditions	Operation in experiment
5%	With caesium carbonate; In N,N-dimethyl-formamide; at 20 - 90℃;	To a solution of <strong>[1196473-37-6]3H-benzo[c][1,2]oxaborole-1,6-diol</strong> (0.37 g, 2.47 mmol) in anhydrous DMF (8 mL) were added Cs2CO3 (2.01 g, 2.71 mmol) and 5-chloro-pyrazine-2-carboxylic acid methyl ester (0.468 g, 2.71 mmol) at room temperature. After stirring at 90° C. for 1.5 h, the reaction mixture was cooled to 0° C., diluted with water (10 mL) and acidified to pH 3 using diluted hydrochloric acid. The off-white precipitate was collected, washed with water and dried to give the crude product which was purified by chromatography on silica gel (DCM/MeOH=40:3) to give 0.470 g (66.5percent yield) of product. MS (ESI) m/z=287 [M+H]+.
	With caesium carbonate; In N,N-dimethyl-formamide; at 90℃; for 1.5h;	To a solution of 20 (0.37 g, 2.47 mmol) in anhydrous DMF (8 mL) were added Cs2CO3 (2.01 g, 2.71 mmol) and 5-chloro-pyrazine-2-carboxylic acid methyl ester (0.468 g, 2.71 mmol) at room temperature. After stirring at 90 °C for 1.5 h, the reaction mixture was cooled to 0 °C, diluted with water (10 mL) and acidified to pH 3 using diluted hydrochloric acid. The off-white precipitate was collected, washed with water and dried to give the crude product which was purified by chromatography on silica gel (DCM/MeOH = 40:3) to give 0.47 g (66.5percent) of 21.

References: [1]Patent: US2010/256092,2010,A1 .Location in patent: Page/Page column 85.
[2]Bioorganic and Medicinal Chemistry Letters,2011,vol. 21,p. 2533 - 2536.

11
[ 1196473-37-6 ]
[ 170235-26-4 ]
[ 1196473-65-0 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate; In N,N-dimethyl-formamide; at 80℃; for 24h;	To a solution of <strong>[1196473-37-6]3H-benzo[c][1,2]oxaborole-1,6-diol</strong> (0.5 g, 3.33 mmol) in anhydrous DMF (15 mL) was added potassium carbonate (1.38 g, 9.99 mmol) followed by the addition of 2-bromo-thiazole-4-carboxylic acid methyl ester (0.74 g, 3.33 mmol). The resulting mixture was heated at 80° C. for 24 h. The reaction mixture was cooled and extracted with EtOAc, washed with water, brine, dried over Na2SO4, filtered, and concentrated to give crude product which was purified by prep HPLC using CH3CN/H2O (0.1percent AcOH) as the eluent to yield 2-(1-hydroxy-1,3-dihydro-benzo[c][1,2]oxaborol-6-yloxy)-thiazole-4-carboxylic acid methyl ester (0.01 g) as a white solid after lyophilization. Mp 109.2-111.5° C. 1H NMR (400 MHz, DMSO-d6) delta 9.34 (s, 1H), 8.08 (s, 1H), 7.62 (d, J=1.6 Hz, 1H), 7.56 (d, J=8.4 Hz, 1H), 7.47 (dd, J=8.4, 2.6 Hz, 1H), 5.03 (s, 2H), 3.78 (s, 3H). MS (ESI) m/z=292 [M+H]+.

References: [1]Patent: US2010/256092,2010,A1 .Location in patent: Page/Page column 85.

12
[ 947163-26-0 ]
[ 1196473-37-6 ]

Yield	Reaction Conditions	Operation in experiment
99.6%	With boron tribromide; In dichloromethane; at -10 - 20℃;	To a solution of 19 (10.0 g, 61.0 mmol) in dichloromethane (400 mL) was slowly added BBr3 (134 mL, 1 M in DCM, 0.134 mol) at -10 to -5 °C. The mixture was stirred at 0 °C to room temperature for 3 h. The reaction mixture was poured into ice-water (300 mL). The resulting mixture was extract with EtOAc (600 mL). The extract was washed with brine, dried and concentrated to dryness to give 9.11 g (99.6percent) of 20 as off-white foam.
99.6%	With boron tribromide; In dichloromethane; at -10 - 20℃;	To a solution of 6-methoxy-3H-benzo[c][1,2]oxaborol-1-ol (10.0 g, 61.0 mmol) in dichloromethane (400 mL) was slowly added boron tribromide (134 mL, 1 M in DCM, 0.134 mol) at -10 to -5° C. The mixture was stirred at 0° C. to room temperature for 3 h. The reaction mixture was poured into ice-water (300 mL). The resulting mixture was extract with EtOAc (600 mL). The extract was washed with brine, dried and concentrated to dryness to give 9.11 g (99.6percent yield) of product as off-white foam. 1H NMR (400 MHz, DMSO-d6) delta 9.27 (br. s., 1H), 9.03 (br. s., 1H), 7.16 (d, J=8.20 Hz, 1H), 7.08 (d, J=2.34 Hz, 1H), 6.86 (dd, J=8.20, 2.34 Hz, 1H). MS (ESI) m/z=151 [M+H]+.
2 g	With boron tribromide; In dichloromethane; at -30 - 20℃; for 3h;	Step 3: Intermediate 5-16b (2.500 g, 15.25 mmol, 1.0 eq) was dissolved in dichloromethane (100 mL) and cooled to -30.A 1 mol/L solution of boron tribromide in dichloromethane (60 mL, 60 mmol, 3.9 eq) was slowly added dropwise, and after completion of dropwise addition, the mixture was slowly warmed to room temperature for 3 hours.After the reaction was completed, the reaction mixture was poured into ice water (200 mL), and the mixture was separated, and the phases were separated. The aqueous phase was extracted with dichloromethane.Saturated brine (50mL), dried over anhydrous sodium sulfate, filtered and the filtrate was concentrated to give intermediate 5-16 total 2.00g.

References: [1]Bioorganic and Medicinal Chemistry Letters,2011,vol. 21,p. 2533 - 2536.
[2]Patent: US2010/256092,2010,A1 .Location in patent: Page/Page column 73.
[3]Bioorganic and Medicinal Chemistry Letters,2010,vol. 20,p. 7317 - 7322.
[4]Patent: CN108329274,2018,A .Location in patent: Paragraph 0210; 0212; 0215.

13
[ 1196473-37-6 ]
[ 287714-35-6 ]
[ 1196473-61-6 ]

Yield	Reaction Conditions	Operation in experiment
0.678 g	With potassium carbonate; In N,N-dimethyl-formamide; at 20℃; for 25h;	To a solution of 20 (0.5 g, 3.33 mmol) in anhydrous DMF (15 mL) were added K2CO3 (1.382 g, 10.0 mmol) and 2-chloro-pyrimidine-5-carboxylic acid methyl ester (0.575 g, 3.33 mmol) at room temperature. After stirring at room temperature for 25 h, the reaction mixture was cooled to 0 °C diluted with water (20 mL) and acidified to pH 2 using diluted hydrochloric acid. The white precipitate was collected, washed with water and dried to give 0.678 g of 23; mp 117-118 °C.
	With potassium carbonate; In N,N-dimethyl-formamide; at 20℃; for 25h;	To a solution of <strong>[1196473-37-6]3H-benzo[c][1,2]oxaborole-1,6-diol</strong> (0.5 g, 3.33 mmol) in anhydrous DMF (15 mL) were added K2CO3 (1.382 g, 10.0 mmol) and 2-chloro-pyrimidine-5-carboxylic acid methyl ester (0.575 g, 3.33 mmol) at room temperature. After stirring at room temperature for 25 h, the reaction mixture was cooled to 0° C. diluted with water (20 mL) and acidified to pH 2 using diluted hydrochloric acid. The white precipitate was collected, washed with water and dried to give 0.678 g of pure product. Mp 117-118° C. 1HNMR (400 MHz, DMSO-d6) delta 9.26 (s, 1H), 9.08 (s, 2H), 7.44-7.57 (m, 2H), 7.31-7.40 (m, 1H), 5.03 (s, 2H), 3.88 (s, 3H). MS (ESI) m/z=287 [M+H]+.

References: [1]Bioorganic and Medicinal Chemistry Letters,2011,vol. 21,p. 2533 - 2536.
[2]Patent: US2010/256092,2010,A1 .Location in patent: Page/Page column 84.

14
[ 32315-10-9 ]
[ 1196473-37-6 ]
C₃₀H₃₈FN₅O₇S [ No CAS ]
C₃₈H₄₃BFN₅O₁₁S [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2010,vol. 20,p. 7317 - 7322.

15
[ 4377-33-7 ]
[ 1196473-37-6 ]
[ 1268390-23-3 ]

References: [1]Journal of Medicinal Chemistry,2011,vol. 54,p. 1276 - 1287.

16
[ 109-65-9 ]
[ 1196473-37-6 ]
[ 1268390-32-4 ]

References: [1]Journal of Medicinal Chemistry,2011,vol. 54,p. 1276 - 1287.

17
[ 600-00-0 ]
[ 1196473-37-6 ]
[ 1268390-39-1 ]

Yield	Reaction Conditions	Operation in experiment
61%		H181 (150 mg, 1.0 mmol) was dissolved in DMF (7.0 mL) and cooled to 0 °C with ice bath. To this solution under nitrogen were added in sequence NaH (60percent in mineral oil, 160 mg, 4.0 mmol) and ethyl 2-bromo-2-methylpropanoate (0.59 mL, 4.0 mmol). The reaction mixture was stirred for 1 d then treated with 1.0 M HCl (10.0 mL). After extraction with ethyl acetate, the organic phase was washed with water and brine, and dried over anhydrous Na2S04. The residue after rotary evaporation was purified by column chromatography over silica gel to give the title compound (161 mg, 61percent yield). 1H NMR (300 MHz, CDC13): delta 7.23 (d, J = 8.1 Hz, 1H), 7.16 (d, J = 2.4 Hz, 1H), 7.04 (dd, J = 8.4 2.7 Hz, 1H), 5.04 (s, 2H), 4.25 (q, J = 6.9 Hz, 2H), 1.60 (s, 6H) and 1.26 (t, J = 7.2 Hz, 3H) ppm; Mp: 63-66 °C

References: [1]Journal of Medicinal Chemistry,2011,vol. 54,p. 1276 - 1287.
[2]Patent: WO2011/49971,2011,A1 .Location in patent: Page/Page column 67.

18
[ 612-62-4 ]
[ 1196473-37-6 ]
[ 1268390-22-2 ]

References: [1]Journal of Medicinal Chemistry,2011,vol. 54,p. 1276 - 1287.

19
[ 74-96-4 ]
[ 1196473-37-6 ]
[ 1268390-29-9 ]

Yield	Reaction Conditions	Operation in experiment
65%		H181 (110 mg, 0.73 mmol) was dissolved in DMF (6.0 mL) and cooled to 0 °C with ice bath. To this solution under nitrogen were added in sequence NaH (60percent in mineral oil, 117 mg, 2.93 mmol) and bromoethane (0.22 mL, 2.93 mmol). The reaction mixture was stirred for 1 d then treated with 1.0 M HC1 (10.0 mL). After extraction with ethyl acetate, the organic phase was washed with water and brine, and dried over anhydrous Na2S04. The residue after rotary evaporation was purified by column chromatography over silica gel to give the title compound (85 mg, 65percent> yield). 1H NMR (300 MHz, DMSO-d6): delta 9.13 (s, 1H), 7.29 (d, J = 8.1 Hz, 1H), 7.20 (d, J = 2.4 Hz, 1H), 7.03 (dd, J = 8.1 2.4 Hz, 1H), 4.91 (s, 2H), 4.02 (q, J = 7.0 Hz, 2H) and 1.33 (t, J = 7.2 Hz, 3H) ppm; Mp: 80-82 °C.

References: [1]Journal of Medicinal Chemistry,2011,vol. 54,p. 1276 - 1287.
[2]Patent: WO2011/49971,2011,A1 .Location in patent: Page/Page column 59.

20
[ 773097-04-4 ]
[ 1196473-37-6 ]

References: [1]Journal of Medicinal Chemistry,2011,vol. 54,p. 1276 - 1287.

21
[ 1226773-35-8 ]
[ 1196473-37-6 ]

References: [1]Journal of Medicinal Chemistry,2011,vol. 54,p. 1276 - 1287.

22
[ 1226773-36-9 ]
[ 1196473-37-6 ]

References: [1]Journal of Medicinal Chemistry,2011,vol. 54,p. 1276 - 1287.

23
[ 1196473-37-6 ]
[ 1268390-53-9 ]

References: [1]Journal of Medicinal Chemistry,2011,vol. 54,p. 1276 - 1287.

24
[ 1196473-37-6 ]
[ 947164-82-1 ]

References: [1]Journal of Medicinal Chemistry,2011,vol. 54,p. 1276 - 1287.
[2]Patent: WO2011/49971,2011,A1 .

25
[ 1196473-37-6 ]
[ 1268390-27-7 ]

References: [1]Journal of Medicinal Chemistry,2011,vol. 54,p. 1276 - 1287.

26
[ 7252-83-7 ]
[ 1196473-37-6 ]
[ 1268390-26-6 ]

References: [1]Journal of Medicinal Chemistry,2011,vol. 54,p. 1276 - 1287.

27
[ 5460-29-7 ]
[ 1196473-37-6 ]
[ 1268390-24-4 ]

References: [1]Journal of Medicinal Chemistry,2011,vol. 54,p. 1276 - 1287.

28
[ 815-52-1 ]
[ 1196473-37-6 ]
[ 1268390-45-9 ]

Yield	Reaction Conditions	Operation in experiment
38%		H181 (150 mg, 1.0 mmol) was dissolved in DMF (6.0 mL) and cooled to 0 °C with ice bath. To this solution under nitrogen were added in sequence NaH (60percent> in mineral oil, 160 mg, 4.0 mmol) and 2-bromopentan-3-one (660.12 mg, 4.0 mmol). The reaction mixture was stirred for 1 d then treated with 1.0 M HC1 (10.0 mL). After extraction with ethyl acetate, the organic phase was washed with water and brine, and dried over anhydrous Na2S04. The residue after rotary evaporation was purified by column chromatography over silica gel to give the title compound (88.9 mg, 38percent yield). 1H NMR (400 MHz, CDC13): delta 7.21 (d, J = 8.1 Hz, 1H), 7.06 (d, J = 2.4 Hz, 1H), 6.98 (dd, J = 8.4 2.7 Hz, 1H), 5.00 (s, 2H), 4.67 (q, J = 6.8 Hz, 1H), 2.73-2.61 (m, 1H), 2.49-2.39 (m, 1H), 1.47 (d, J = 6.8 Hz, 3H) and 0.99 (t, J = 7.2 Hz, 3H) ppm; Mp: 72-74 °C.

References: [1]Journal of Medicinal Chemistry,2011,vol. 54,p. 1276 - 1287.
[2]Patent: WO2011/49971,2011,A1 .Location in patent: Page/Page column 69.

29
[ 817-71-0 ]
[ 1196473-37-6 ]
[ 1268390-43-7 ]

References: [1]Journal of Medicinal Chemistry,2011,vol. 54,p. 1276 - 1287.

30
[ 29585-02-2 ]
[ 1196473-37-6 ]
[ 1268390-52-8 ]

References: [1]Journal of Medicinal Chemistry,2011,vol. 54,p. 1276 - 1287.

31
[ 815-48-5 ]
[ 1196473-37-6 ]
[ 1268390-49-3 ]

References: [1]Journal of Medicinal Chemistry,2011,vol. 54,p. 1276 - 1287.

32
[ 2648-71-7 ]
[ 1196473-37-6 ]
[ 1268390-48-2 ]

References: [1]Journal of Medicinal Chemistry,2011,vol. 54,p. 1276 - 1287.

33
[ 105-35-1 ]
[ 1196473-37-6 ]
[ 1268390-41-5 ]

References: [1]Journal of Medicinal Chemistry,2011,vol. 54,p. 1276 - 1287.

34
[ 42330-10-9 ]
[ 1196473-37-6 ]
[ 1268390-46-0 ]

References: [1]Journal of Medicinal Chemistry,2011,vol. 54,p. 1276 - 1287.

35
[ 5292-43-3 ]
[ 1196473-37-6 ]
[ 1268390-36-8 ]

References: [1]Journal of Medicinal Chemistry,2011,vol. 54,p. 1276 - 1287.

Historical Records

Technical Information

• Appel Reaction • Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions • Chugaev Reaction • Corey-Kim Oxidation • Dess-Martin Oxidation • Hydride Reductions • Jones Oxidation • Martin's Sulfurane Dehydrating Reagent • Mitsunobu Reaction • Moffatt Oxidation • Oxidation of Alcohols by DMSO • Preparation of Alcohols • Preparation of Amines • Reactions of Alcohols • Reactions with Organometallic Reagents • Ritter Reaction • Sharpless Olefin Synthesis • Swern Oxidation

Related Parent Nucleus of
[ 1196473-37-6 ]

Other Aromatic Heterocycles

A165636 [1002727-88-9]

2-(Chroman-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Similarity: 0.51

Precautionary Statements-General
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CAS No.: 1196473-37-6

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