1227068-67-8|1-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydropyridin-1(2H)-yl)ethanone| Ambeed

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Quality Control of [ 1227068-67-8 ] Purity: 97% SDS Specification

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Product Details of [ 1227068-67-8 ]

CAS No. :	1227068-67-8
Formula :	C₁₃H₂₂BNO₃
M.W :	251.13
SMILES Code :	CC(N1CCC(B2OC(C)(C)C(C)(C)O2)=CC1)=O
MDL No. :	MFCD18427628
InChI Key :	RENBVEOCTVQABH-UHFFFAOYSA-N
Pubchem ID :	56737678

Safety of [ 1227068-67-8 ]

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H302-H315-H319-H332-H335
Precautionary Statements:	P261-P280-P305+P351+P338

Computational Chemistry of [ 1227068-67-8 ] Show Less

Physicochemical Properties

Num. heavy atoms	18
Num. arom. heavy atoms	0
Fraction Csp3	0.77
Num. rotatable bonds	2
Num. H-bond acceptors	3.0
Num. H-bond donors	0.0
Molar Refractivity	75.97
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	38.77 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	0.95
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	1.42
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.	0.79
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	0.81
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	0.79

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-1.86
Solubility	3.44 mg/ml ; 0.0137 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.	-1.35
Solubility	11.2 mg/ml ; 0.0445 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	-2.3
Solubility	1.27 mg/ml ; 0.00506 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	Yes
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.	-7.16 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	0.0
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<0.0
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)	3.65

Application In Synthesis of [ 1227068-67-8 ]

* 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 [ 1227068-67-8 ]

[ 1227068-67-8 ] Synthesis Path-Downstream 1~21

1
[ 1227177-83-4 ]
[ 73183-34-3 ]
[ 1227068-67-8 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium acetate;dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; In 1,4-dioxane; at 80℃; for 16.0h;Inert atmosphere;	STEP 2. 1-(4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-5,6-DIHYDROPYRIDIN-1(2H)-YL)ETHANONE 1-acetyl-1,2,3,6-tetrahydropyridin-4-yl trifluoromethanesulfonate (6.77 g, 24.8 mmol), bis(pinacolato)diboron (6.92 g, 27.3 mmol), potassium acetate (2.93 g, 49.6 mmol), and 1,1'-bis(diphenylphosphino)ferrocene]dichloride palladium(ii)complex with dichloramethane (1.01 g, 1.24 mmol) were taken up in dioxane (83 mL). The mixture was purged with nitrogen and then was heated to 80 C. After 16 h, the reaction mixture was cooled to RT, diluted with 150 mL of EtOAc and washed with 50 mL of water and 50 mL of brine, then dried over MgSO4. Filtration and concentration under reduced pressure, followed by flash chromatography on silica gel (0% to 90% EtOAc/hexanes) afforded 1-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydropyridin-1(2H)-yl)ethanone as an orange oil. MS (ESI, pos. ion) m/z: 252.1 (M+1).

References: [1]Patent: US2010/160280,2010,A1 .Location in patent: Page/Page column 161.

2
[ 1227068-67-8 ]
[ 1231925-87-3 ]
[ 1231923-84-4 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium acetate;bis(di-tert-?butyl(4-?dimethylaminophenyl)?phosphine)?dichloropalladium(II); In water; acetonitrile; at 90℃; for 15.0h;Inert atmosphere;	STEP 3. 1-(4-(2-(4-(PYRIDIN-2-YLAMINO)PHENOXY)PYRIDIN-3-YL)-5,6-DIHYDROPYRIDIN-1(2H)-YL)ETHANONE N-(4-(3-bromopyridin-2-yloxy)phenyl)pyridin-2-amine hydrochloride (0.388 g, 1.14 mmol), <strong>[1227068-67-8]1-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydropyridin-1(2H)-yl)ethanone</strong> (0.30 g, 1.2 mmol), potassium acetate (0.60 g, 10.2 mmol), and Amphos (0.063 g, 0.090 mmol) were taken up in 12 mL of 3:1 mixture of acetonitrile and water. The mixture was purged with nitrogen and heated to 90 C. for 15 h. The reaction mixture was diluted with water and extracted with EtOAc (3*). The combined organics was washed with 30 mL of brine and dried over MgSO4. Filtration and concentration under reduced pressure, followed by flash chromatography on silica gel (10 to 100% EtOAc/hexane, then 5% MeOH in EtOAc) afforded 1-(4-(2-(4-(pyridin-2-ylamino)phenoxy)pyridin-3-yl)-5,6-dihydropyridin-1(2H)-yl)ethanone as tan solid. MS (ESI, pos. ion) m/z: 387.0 (M+1). IC50 (uM) 0.002698.

References: [1]Patent: US2010/160280,2010,A1 .Location in patent: Page/Page column 162.

3
[ 1121057-75-7 ]
[ 75-36-5 ]
[ 1227068-67-8 ]

Yield	Reaction Conditions	Operation in experiment
87%	With triethylamine; In dichloromethane; at 0 - 20℃; for 0.5h;	4-(4,4,5,5-tetramethyl-1 ,3,2-dioxaborolan-2-yl)-1 ,2,3,6-tetrahydropyridine hydrochloride (Intermediate G3, 1.4 g, 5.70 mmol) was suspended in DCM (15 mL) at 0C, then TEA (2.384 ml, 17.10 mmol) and AcC1 (0.405 ml, 5.70 mmol) were added The reaction was allowed to warm up to rt and stirred for further 30 mm, then the reaction volume was reduced to 1/3 of the initial volume and the residue diluted with AcOEt (150ml). Organic phase was washed twice with water, once with 0,2 M HClaqueous and once with saturated NaChqueous, dried over Na2SO4 and solvent removed under reduced pressure to give the title compound (1.24 g, 87 % yield) as yellowish solid.UPLC-MS: 0.83 mm, 252.3 [M+H]+, method 9.
87%	With triethylamine; In dichloromethane; at 0 - 20℃; for 0.5h;	4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridine hydrochloride (Intermediate G3, 1.4 g, 5.70 mmol) was suspended in DCM (15 mL) at 0 C., then TEA (2.384 ml, 17.10 mmol) and AcCl (0.405 ml, 5.70 mmol) were added The reaction was allowed to warm up to rt and stirred for further 30 min, then the reaction volume was reduced to 1/3 of the initial volume and the residue diluted with AcOEt (150 ml). Organic phase was washed twice with water, once with 0.2 M HClaqueous and once with saturated NaClaqueous, anhydrified over Na2SO4 and solvent removed under reduced pressure to give the title compound (1.24 g, 87% yield) as yellowish solid.UPLC-MS: 0.83 min, 252.3 [M+H]+, method 9
	With hydrogenchloride; triethylamine; In dichloromethane; at 20℃; for 1.0h;	To a solution of 4-(4,4,5,5-tetramethyl-l,3,2-dioxaborolan-2-yl)-l,2,3,6- tetrahydropyridine hydrochloride (2.9 g, 11.8mmol)in DCM (30 mL) were added Et3N (3.6 g, 35.4 mmol) and acetyl chloride (AcCl) (932 mg, 1 1.8 mmol). The reaction mixture was stirred at room temperature for 1 hour, then diluted with DCM (20 mL), washed with H20 (2 0 mL). The organic layer was washed with brine (20 mL), dried over Na2S04, and filtered, evaporated to give the crude product (3.2 g, crude). ESI-MS (M+l): 252 calc. for C13H22BNO3 251.

References: [1]Patent: WO2015/91685,2015,A1 .Location in patent: Page/Page column 139.
[2]Patent: US2015/166549,2015,A1 .Location in patent: Paragraph 0861; 0862; 0863.
[3]Patent: WO2011/143495,2011,A1 .Location in patent: Page/Page column 86.

4
[ 375853-82-0 ]
[ 1227068-67-8 ]

References: [1]Patent: WO2011/143495,2011,A1 .
[2]Patent: WO2015/91685,2015,A1 .
[3]Patent: US2015/166549,2015,A1 .

5
[ 1227068-67-8 ]
6-(5-bromo-pyridin-3-yl)-3,4-dihydro-2H-[1,8]naphthyridine-1-carboxylic acid amide [ No CAS ]
6-(1'-acetyl-1',2',3',6'-tetrahydro-[3,4]bipyridinyl-5-yl)-3,4-dihydro-2H-[1,8]naphthyridine-1-carboxylic acid amide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
91 mg	With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; sodium carbonate; In 1,4-dioxane; water; at 100℃; for 5.0h;Inert atmosphere;	6-(5-Bromo-pyridin-3-yl)-3,4-dihydro-2H-[1,8]naphthyridine-1-carboxylic acid amide (100 mg, 0.30 mmol), which is synthesized according to the procedure for Step 1 to Step 4 of Example 15, <strong>[1227068-67-8]1-[4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-ethanone</strong> (150 mg, 0.60 mmol) and 2.0 M Na2CO3 aqueous solution (0.30 mL, 0.60 mmol) are dissolved in 4.0 mL of 1,4-dioxane. The Argon gas is bubbled through the solution for 5 min. Then PdCl2dppf (15 mg, 0.021 mmol) is added. The mixture is heated at 100 C. for 5 hrs and it is cooled down to room temperature. 30 mL of DCM and 20 mL of water are added and the organic layer is separated. The aqueous layer is extracted with DCM (2×20 mL) and EtOAc (2×10 mL). The organic layers are combined and concentrated to give the crude product. Purification by flash column chromatography affords 91 mg of 6-(1?-acetyl-1?,2?,3?,6?-tetrahydro-[3,4]bipyridinyl-5-yl)-3,4-dihydro-2H-[1,8]naphthyridine-1-carboxylic acid amide.

References: [1]Patent: US2014/323468,2014,A1 .Location in patent: Paragraph 0508.

6
[ 1227068-67-8 ]
4,6,7-trichloro-N-cyclopentylphthalazin-1-amine [ No CAS ]
1-{4-[6,7-dichloro-4-(cyclopentylamino)phthalazin-1-yl]-3,6-dihydropyridin-1(2H)-yl}ethanone [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
37.5%	With bis-triphenylphosphine-palladium(II) chloride; sodium carbonate; In 1,4-dioxane; water; at 120℃; for 0.5h;Inert atmosphere; Microwave irradiation;	A mixture of Example lc (50 mg, 0.158 mmol), 1-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5, 6-dihydropyridin- 1 (2H)-yl)ethanone (39.7 mg, 0.158 mmol), bis(triphenylphosphine)palladium(II) dichloride (11.08 mg, 0.016 mmol) and sodium carbonate (50.2 mg, 0.474 mmol) in dioxane (3 mL) and water (1 mL) was purged with nitrogen and then heated at 120C in a microwave oven (Biotage Initiator) for 30 minutes. Water was added. The mixture was extracted with ethyl acetate (2X), washed with brine, dried over magnesium sulfate, and filtered. The filtrate was concentrated and purified on silica gel column ( 0 - 8% methanol in dichloromethene) to give the title compound (24 mg, 0.059 mmol, 37.5 % yield) as a light yellow solid. ?H NMR (400 MHz, DMSO-d6) oe 8.78 (s, 1H), 8.17 (d, J=20.1 Hz, 1H), 7.35 (d, J= 6.4 Hz, 1H), 5.96 (s, 1H), 4.51 (dt, J = 13.0, 6.7 Hz, 1H), 4.20 (dd, J = 20.6, 2.6 Hz, 2H), 3.70 (dt, J10.8, 5.6 Hz, 2H), 2.63 (s, 1H), 2.53 (s, 1H), 2.08 (d, J3.1 Hz, 3H), 2.03 (dd, J 11.9, 4.2 Hz, 2H), 1.79 - 1.67 (m, 2H), 1.61 (dt, J = 9.8, 5.5 Hz, 4H). MS (ESI+) m/z 405.1 (M+H).

References: [1]Patent: WO2016/123796,2016,A1 .Location in patent: Page/Page column 44.

7
[ 1227068-67-8 ]
2-(4-(1-acetyl-1,2,3,6-tetrahydropyridin-4-yl)-3-carbamoyl-1H-pyrazol-1-yl)acetic acid [ No CAS ]

References: [1]Patent: WO2017/35353,2017,A1 .

8
[ 1227068-67-8 ]
4-(1-acetyl-1,2,3,6-tetrahydropyridin-4-yl)-1-(2-((2S,4R)-2-((6-bromopyridin-2-yl)carbamoyl)-4-fluoropyrrolidin-1-yl)-2-oxoethyl)-1H-pyrazole-3-carboxamide [ No CAS ]

References: [1]Patent: WO2017/35353,2017,A1 .

9
[ 1227068-67-8 ]
tert-butyl 2-(3-acetyl-5-bromo-1H-indol-1-yl)acetate [ No CAS ]
tert-butyl 2-(3-acetyl-5-(1-acetyl-1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-1-yl)acetate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		A mixture of tert-butyl 2-(3-acetyl-5-bromo-1H-indol-1-yl)acetate (113 mg, 0.32 mmol), <strong>[1227068-67-8]1-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydropyridin-1(2H)-yl)ethanone</strong> (80 mg. 0.32 mmol), cesium carbonate (209 mg, 0.64 mmol), and DMF (10 mL) was purged with argon in a pressure vessel for 5 min. Tetrakis(triphenylphosphine)palladium (0) (18 mg, 0.016 mmol) was then added under argon and the pressure vessel was sealed and heated at 90 C. overnight. The reaction mixture was cooled to room temperature and the solvent was removed under reduced pressure. The remaining crude product was used directly in the next synthetic step.

References: [1]Patent: WO2017/35353,2017,A1 .Location in patent: Paragraph 0549.

10
[ 1227068-67-8 ]
tert-butyl 2-(4-bromo-3-carbamoyl-1H-pyrazol-1-yl)acetate [ No CAS ]
tert-butyl 2-(4-(1-acetyl-1,2,3,6-tetrahydropyridin-4-yl)-3-carbamoyl-1H-pyrazol-1-yl)acetate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With tetrakis(triphenylphosphine) palladium(0); caesium carbonate; In water; N,N-dimethyl-formamide; at 90℃; for 5.0h;	To a solution of <strong>[1227068-67-8]1-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydropyridin-1(2H)-yl)ethan-1-one</strong> (S2, 1 equiv) in DMF/H2O (9:1, 10 vol) was added compound 1 (1 equiv), Cs2CO3(3 equiv), and tetrakis(triphenylphosphine)palladium (0.1 equiv). The reaction mixture was stirred at 90 C. for 5 h and then concentrated under reduced pressure. The residue was purified by column chromatography on silica gel (MeOH/DCM) to give compound S3.

References: [1]Patent: WO2017/35353,2017,A1 .Location in patent: Paragraph 1007.

11
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridine hydrochloric acid [ No CAS ]
[ 75-36-5 ]
[ 1227068-67-8 ]

Yield	Reaction Conditions	Operation in experiment
67%	With N-ethyl-N,N-diisopropylamine; In dichloromethane; at 20℃; for 2.0h;	To a vial was added 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridine, hydrochloric acid (0.25 g, 1.018 mmol), dichloromethane (5 mL) and diisopropylethylamine (0.88 mL, 5.09 mmol) followed by acetyl chloride (0.109 mL, 1.527 mmol). The mixture was stirred at room temperature for about 2 hours, diluted with water, and partitioned. The organic phase was washed sequentially with sodium bicarbonate, brine, filtered and concentrated under reduced pressure. The residue was purified using a silica gel column (ethyl acetate/heptanes 0-100%) to give the title compound (0.17 g, 67%). 1H NMR (400 MHz, dimethylsulfoxide-d6) delta 6.39 (dt, J=8.7, 2.6 Hz, 1H), 4.01 (q, J=2.8 Hz, 1H), 3.95 (q, J=2.9 Hz, 1H), 3.44 (dd, J=12.1, 5.8 Hz, 2H), 2.16 (dt, J=5.9, 3.0 Hz, 1H), 2.05 (td, J=5.6, 2.6 Hz, 1H), 1.99 (d, J=10.6 Hz, 3H), 1.20 (s, 12H); MS m/z: 293 [M+acetonitrile]+.

References: [1]Patent: US2017/174688,2017,A1 .Location in patent: Paragraph 0649.

12
[ 1227068-67-8 ]
7-(1-acetylpiperidin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine [ No CAS ]