1,3-Benzoxazole-5-boronic acid pinacol ester

• CAS: 936902-12-4
• Catalog Number: ACM936902124-1
• Category: Other
• Molecular Weight: 245.08g/mol
• Molecular Formula: C13H16BNO3
• IUPAC Name: 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole
• Canonical SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)OC=N3
• InChI: InChI=1S/C13H16BNO3/c1-12(2)13(3,4)18-14(17-12)9-5-6-11-10(7-9)15-8-16-11/h5-8H,1-4H3
• InChI Key: CHLWHHUKKHNQTH-UHFFFAOYSA-N
• Complexity: 318
• Covalently-Bonded Unit Count: 1
• Exact Mass: 245.122323g/mol
• Formal Charge: 0
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Heavy Atom Count: 18
• Monoisotopic Mass: 245.122323g/mol
• Rotatable Bond Count: 1

Synthetic Use

Upstream Synthesis Route 1

• 132244-31-6
• 73183-34-3

• 936902-12-4

Reference: [1] Journal of Medicinal Chemistry, 2017, vol. 60, # 14, p. 6337 - 6352
[2] Patent: CN108503634, 2018, A, . Location in patent: Paragraph 0316; 0317; 0320; 0321
[3] Patent: US2016/318895, 2016, A1, . Location in patent: Paragraph 0300
[4] Journal of Medicinal Chemistry, 2018, vol. 61, # 23, p. 10724 - 10738
[5] Patent: WO2011/14795, 2011, A2, . Location in patent: Page/Page column 94

Upstream Synthesis Route 2

• 73183-34-3
• 17200-29-2

• 936902-12-4

Reference: [1] Patent: US2007/112005, 2007, A1, . Location in patent: Page/Page column 83

Upstream Synthesis Route 3

• 76-09-5

• 936902-12-4

Reference: [1] Chemistry - A European Journal, 2014, vol. 20, # 19, p. 5573 - 5579
[2] Patent: WO2015/82592, 2015, A2, . Location in patent: Page/Page column 98
[3] Patent: EP2881398, 2015, A1, . Location in patent: Paragraph 0297

Upstream Synthesis Route 4

• 73183-34-3
• 17200-29-2

• 936902-12-4

Reference: [1]Patent: US2007/112005,2007,A1 .Location in patent: Page/Page column 83

Upstream Synthesis Route 5

• 132244-31-6
• 73183-34-3

• 936902-12-4

Reference: [1]Journal of Medicinal Chemistry,2017,vol. 60,p. 6337 - 6352

Downstream Synthesis Route 1

• 936902-12-4

• 1263075-35-9

Reference: [1]Patent: WO2011/14795,2011,A2

* For details of the synthesis route, please refer to the original source to ensure accuracy.