N-Boc-indole-2-boronic acid

• CAS: 213318-44-6
• Catalog Number: ACM213318446
• Category: Boronic Acids
• Molecular Weight: 261.08g/mol
• Molecular Formula: C13H16BNO4
• IUPAC Name: [1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
• Canonical SMILES: B(C1=CC2=CC=CC=C2N1C(=O)OC(C)(C)C)(O)O
• InChI: InChI=1S/C13H16BNO4/c1-13(2,3)19-12(16)15-10-7-5-4-6-9(10)8-11(15)14(17)18/h4-8,17-18H,1-3H3
• InChI Key: SVIBPSNFXYUOFT-UHFFFAOYSA-N
• Complexity: 342
• Covalently-Bonded Unit Count: 1
• Exact Mass: 261.117238g/mol
• Formal Charge: 0
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Heavy Atom Count: 19
• Monoisotopic Mass: 261.117238g/mol
• Rotatable Bond Count: 3

Custom Q&A

What is the molecular formula of N-Boc-indole-2-boronic acid?

The molecular formula of N-Boc-indole-2-boronic acid is C13H16BNO4.

What is the molecular weight of N-Boc-indole-2-boronic acid?

The molecular weight of N-Boc-indole-2-boronic acid is 261.08 g/mol.

What is the IUPAC name of N-Boc-indole-2-boronic acid?

The IUPAC name of N-Boc-indole-2-boronic acid is [1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid.

What is the InChI of N-Boc-indole-2-boronic acid?

The InChI of N-Boc-indole-2-boronic acid is InChI=1S/C13H16BNO4/c1-13(2,3)19-12(16)15-10-7-5-4-6-9(10)8-11(15)14(17)18/h4-8,17-18H,1-3H3.

What is the InChIKey of N-Boc-indole-2-boronic acid?

The InChIKey of N-Boc-indole-2-boronic acid is SVIBPSNFXYUOFT-UHFFFAOYSA-N.

What is the canonical SMILES of N-Boc-indole-2-boronic acid?

The canonical SMILES of N-Boc-indole-2-boronic acid is B(C1=CC2=CC=CC=C2N1C(=O)OC(C)(C)C)(O)O.

What is the CAS number of N-Boc-indole-2-boronic acid?

The CAS number of N-Boc-indole-2-boronic acid is 213318-44-6.

What is the EC number of N-Boc-indole-2-boronic acid?

The EC number of N-Boc-indole-2-boronic acid is 681-628-8.

What is the DSSTox Substance ID of N-Boc-indole-2-boronic acid?

The DSSTox Substance ID of N-Boc-indole-2-boronic acid is DTXSID20378354.

Is N-Boc-indole-2-boronic acid a canonicalized compound?

Yes, N-Boc-indole-2-boronic acid is a canonicalized compound.

Synthetic Use

Upstream Synthesis Route 1

• 5419-55-6
• 75400-67-8

• 213318-44-6

Reference: [1] Organic and Biomolecular Chemistry, 2007, vol. 5, # 8, p. 1218 - 1227
[2] Patent: US2008/139558, 2008, A1, . Location in patent: Page/Page column 67
[3] Patent: EP2687530, 2014, A1, . Location in patent: Paragraph 0096

Upstream Synthesis Route 2

• 75400-67-8

• 213318-44-6

Reference: [1] Journal of Organic Chemistry, 2007, vol. 72, # 14, p. 5046 - 5055

Upstream Synthesis Route 3

• 768-66-1
• 75400-67-8

• 213318-44-6

Reference: [1] Patent: US6071947, 2000, A,

Downstream Synthesis Route 1

• 42877-08-7
• 24424-99-5
• 213318-44-6

• 872168-78-0

Reference: [1]Journal of Organic Chemistry,2007,vol. 72,p. 5046 - 5055

Downstream Synthesis Route 2

• 936902-14-6
• 213318-44-6

• 936867-01-5

Reference: [1]Patent: US2007/280928,2007,A1 .Location in patent: Page/Page column 99

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