4-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine

Base Information

• Chemical Name: 4-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine
• CAS No.: 519054-54-7
• Molecular Formula: C15H22BNO3
• Molecular Weight: 275.156
• Hs Code.: 2934999090
• European Community (EC) Number: 800-775-2
• DSSTox Substance ID: DTXSID90383617
• Wikidata: Q82175405
• Mol file: 519054-54-7.mol

Synonyms:519054-54-7;4-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine;4-METHYL-7-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-3,4-DIHYDRO-2H-BENZO[B][1,4]OXAZINE;4-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1,4-benzoxazine;4-METHYL-3,4-DIHYDRO-2H-1,4-BENZOXAZIN-7-YLBORONIC ACID PINACOL ESTER;4-BENZOXAZINE;4-DIHYDRO-2H-1;SCHEMBL426125;AMY2092;DTXSID90383617;QRAOZQGIUIDZQZ-UHFFFAOYSA-N;MFCD04115377;AKOS024260454;AB19951;AS-55106;CS-0091166;FT-0711332;W16378;J-515771;4-METHYL-7-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-3,4-DIHYDRO-2H-1,4-;4-methyl-7-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-3,4-dihydro-2h-1,4-benzoxazine;4-methyl-7-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-3,4-dihydro-2H-benzo[1,4]oxazine;4-Methyl-7-(4,4,5,5-tetramethyl-1,3,2,-dioxaborolan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine;4-methyl-7-(4,4,5,5-tetramethyl-1,3,2-d ioxaborolan-2-yl)-3,4-dihydro-2H-benzo[b][1,4]oxazine

Chemical Property of 4-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine

Chemical Property:

• Melting Point: 144 °C
• Boiling Point: 400.8±45.0 °C(Predicted)
• PKA: 5.39±0.20(Predicted)
• PSA: 30.93000
• Density: 1.11±0.1 g/cm3(Predicted)
• LogP: 1.87940
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 275.1692737
• Heavy Atom Count: 20
• Complexity: 358

Purity/Quality:

98%min ^*data from raw suppliers

4-METHYL-7-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-3,4-DIHYDRO-2H-1,4-BENZOXAZINE 95 ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R36/37/38:Irritating to eyes, respiratory system and skin.
• Hazard Codes: Xi:Irritant
• Statements: R36/37/38:Irritating to eyes, respiratory system and skin.
• Safety Statements: S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S37/39:Wear suitable g

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)N(CCO3)C

Technology Process of 4-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine

There total 1 articles about 4-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

4-methyl-3,4-dihydro-2H-benzo[b][1,4]oxazine (77901-22-5) + bis(pinacol)diborane (73183-34-3) → 4-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine (519054-54-7) + 4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-benzo[b][1,4]oxazine (1256256-24-2) + C15H22BNO3 (1583286-76-3)

Guidance literature:

With iridium catalyst; Overall yield = 79 %Chromat.; regioselective reaction;

DOI:10.1126/science.1248042

Reference yield:

4-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine (519054-54-7) + N-[2-(aminocarbonyl)-5-methylphenyl]-2-bromo-4-thiazolecarboxamide (1160288-87-8) → N-[2-(Aminocarbonyl)-5-methylphenyl]-2-(4-methyl-3,4-dihydro-2H-benzo[1,4]oxazin-7-yl)-thiazole-4-carboxamide

Guidance literature:

With sodium hydrogencarbonate; tetrakis(triphenylphosphine) palladium⁽⁰⁾; In 1,2-dimethoxyethane; water; at 110 ℃; for 1.25h; Microwave irradiation;

Reference yield:

4-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine (519054-54-7) + (2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-(1-methyl-cyclohexyl)-methanone (1184852-24-1) → (1-Methyl-cyclohexyl)-[2-(4-methyl-3,4-dihydro-2H-benzo[1,4]oxazin-7-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-methanone (1185265-23-9)

Guidance literature:

upstream raw materials:

4-methyl-3,4-dihydro-2H-benzo[b][1,4]oxazine

bis(pinacol)diborane

Downstream raw materials:

(1-Methyl-cyclohexyl)-[2-(4-methyl-3,4-dihydro-2H-benzo[1,4]oxazin-7-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-methanone

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