917111-46-7|1-Ethyl-3-(2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)urea| Ambeed

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Quality Control of [ 917111-46-7 ] Purity: 98% SDS Specification

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Product Details of [ 917111-46-7 ]

CAS No. :	917111-46-7
Formula :	C₁₆H₂₅BN₂O₄
M.W :	320.19
SMILES Code :	O=C(NC1=CC=C(B2OC(C)(C)C(C)(C)O2)C=C1OC)NCC
MDL No. :	MFCD08458185
InChI Key :	OLBPVFHOZBPMJU-UHFFFAOYSA-N
Pubchem ID :	17998914

Safety of [ 917111-46-7 ]

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H302
Precautionary Statements:	P280-P305+P351+P338

Application In Synthesis of [ 917111-46-7 ]

* 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.

Upstream synthesis route of [ 917111-46-7 ]
Downstream synthetic route of [ 917111-46-7 ]

[ 917111-46-7 ] Synthesis Path-Upstream 1~1

1
[ 854074-39-8 ]
[ 917111-46-7 ]
[ 917111-44-5 ]

Yield	Reaction Conditions	Operation in experiment
57%	With potassium carbonate In propan-1-ol; water; toluene at 100℃; for 17 h;	EXAMPLE 18 N-Ethyl-N'-[2-methoxy-4-(5-methyl-4-[(1S)-1-pyridin-3-ylbutyl]amino}pyrimidin-2- yl)phenyl]urea Under a nitrogen atmosphere a mixture of 2-chloro-5-methyl-N-[(1S)-1-pyridin-3- ylbutyl] pyrimidin-4-amine (277 mg, 1.0 mmol) 4-[(ethylamino) carbonyl] amino}-3- methoxyphenylboronic acid pinacol diester (416 mg, 1.3 mmol), tetrakis (triphenylphosphine) palladium (0) (116 mg, 0.1 mmol) in toluene-n-propanol (12 mL, 3: 1) was treated with 2M aqueous sodium carbonate solution (750 uL, 1.5 mmol). The resulting mixture was stirred vigorously whilst being heated at 100 °C for 17 hours. Once cool ethyl acetate (25 mL) was added and the mixture washed with Ha0 (6 x 15 mL), brine (20 mL) and dried (Na2SO4). Removal of solvent in vacuo then yielded crude product, which was purified by column chromatography using dichloromethane-methanol- aqueous ammonia (93: 7: 1) as eluent to furnish the product (110 mg, 57percent). lH-n. m. r. (CDCl3) 8 0.99 (t, 3H,/=7. 4 Hz, CH3), 1.18 (t, 3H,/= 7.2 Hz, CH3), 1.33-1. 60 (m, 2H, CH2), 1.82-2. 02 (m, 2H, CH2), 2.11 (s, 3H, Ar-Me), 3.25-3. 39 (m, 2H, CH2), 3.87 (s, 3H, OMe), 4. 80-4. 96 (m, 2H, 2 x NH), 5.26-5. 36 (m, 1H, CH), 6.98 (br s, 1H, Ar-NHCONH), 7.22-7. 28 (m, 1H, ArH), 7. 67-7.72 (m, 2H, ArH), 7.83-7. 88 (m, 1H, ArH), 8.05 (d, 1H, J = 0.8 Hz, ArH), 8.10 (d, 1H, J = 8.2 Hz, ArH), 8.47 (dd, 1H, J = 6. 6,1. 8 Hz, ArH), 8. 69 (d, 1H, j= 2.0 Hz, ArH).

References: [1] Bioorganic and Medicinal Chemistry Letters, 2009, vol. 19, # 16, p. 4639 - 4642.
[2] Patent: WO2005/54199, 2005, A1, . Location in patent: Page/Page column 47-48; 65; 66;.

[ 917111-46-7 ] Synthesis Path-Downstream 1~1

1
[ 854074-39-8 ]
[ 917111-46-7 ]
[ 917111-44-5 ]

Yield	Reaction Conditions	Operation in experiment
57%	With potassium carbonate;tetrakis(triphenylphosphine) palladium(0); In propan-1-ol; water; toluene; at 100.0℃; for 17.0h;Product distribution / selectivity;	EXAMPLE 18 N-Ethyl-N'-[2-methoxy-4-(5-methyl-4-[(1S)-1-pyridin-3-ylbutyl]amino}pyrimidin-2- yl)phenyl]urea Under a nitrogen atmosphere a mixture of 2-chloro-5-methyl-N-[(1S)-1-pyridin-3- ylbutyl] pyrimidin-4-amine (277 mg, 1.0 mmol) 4-[(ethylamino) carbonyl] amino}-3- methoxyphenylboronic acid pinacol diester (416 mg, 1.3 mmol), tetrakis (triphenylphosphine) palladium (0) (116 mg, 0.1 mmol) in toluene-n-propanol (12 mL, 3: 1) was treated with 2M aqueous sodium carbonate solution (750 uL, 1.5 mmol). The resulting mixture was stirred vigorously whilst being heated at 100 C for 17 hours. Once cool ethyl acetate (25 mL) was added and the mixture washed with Ha0 (6 x 15 mL), brine (20 mL) and dried (Na2SO4). Removal of solvent in vacuo then yielded crude product, which was purified by column chromatography using dichloromethane-methanol- aqueous ammonia (93: 7: 1) as eluent to furnish the product (110 mg, 57%). lH-n. m. r. (CDCl3) 8 0.99 (t, 3H,/=7. 4 Hz, CH3), 1.18 (t, 3H,/= 7.2 Hz, CH3), 1.33-1. 60 (m, 2H, CH2), 1.82-2. 02 (m, 2H, CH2), 2.11 (s, 3H, Ar-Me), 3.25-3. 39 (m, 2H, CH2), 3.87 (s, 3H, OMe), 4. 80-4. 96 (m, 2H, 2 x NH), 5.26-5. 36 (m, 1H, CH), 6.98 (br s, 1H, Ar-NHCONH), 7.22-7. 28 (m, 1H, ArH), 7. 67-7.72 (m, 2H, ArH), 7.83-7. 88 (m, 1H, ArH), 8.05 (d, 1H, J = 0.8 Hz, ArH), 8.10 (d, 1H, J = 8.2 Hz, ArH), 8.47 (dd, 1H, J = 6. 6,1. 8 Hz, ArH), 8. 69 (d, 1H, j= 2.0 Hz, ArH).

References: [1]Bioorganic and Medicinal Chemistry Letters,2009,vol. 19,p. 4639 - 4642.
[2]Patent: WO2005/54199,2005,A1 .Location in patent: Page/Page column 47-48; 65; 66;.

Historical Records

Technical Information

• Acyl Group Substitution • Benzylic Oxidation • Birch Reduction • Blanc Chloromethylation • Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions • Chan-Lam Coupling Reaction • Complex Metal Hydride Reductions • Friedel-Crafts Reaction • Hydride Reductions • Hydrogenolysis of Benzyl Ether • Lawesson's Reagent • Leuckart-Wallach Reaction • Mannich Reaction • Nomenclature of Ethers • Petasis Reaction • Preparation of Alkylbenzene • Preparation of Amines • Preparation of Ethers • Reactions of Amines • Reactions of Benzene and Substituted Benzenes • Reactions of Ethers • Specialized Acylation Reagents-Carbodiimides and Related Reagents • Specialized Acylation Reagents-Ketenes • Specialized Acylation Reagents-Vilsmeier Reagent • Ugi Reaction • Vilsmeier-Haack Reaction

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[ 917111-46-7 ]

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CAS No.: 917111-46-7

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