5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c][1,2,5]thiadiazole

• CAS: 1168135-03-2
• Catalog Number: ACM1168135032
• Category: Other
• Molecular Weight: 280
• Molecular Formula: C₁₂H₁₇BN₂O₃S
• Synonyms: Benzo[C][1,2,5]thiadiazole-5-boronic acid pinacol ester, 97%;2,1,3-Benzothiadiazole, 5-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)-;5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole, 2-(2,1,3-Benzothiadiazol-5-yl)-4,4,5,5-tetramethy
• IUPAC Name: 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole
• Canonical SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC3=NSN=C3C=C2
• InChI Key: KISHNZJGTMYYKH-UHFFFAOYSA-N
• Exact Mass: 262.09500
• H-Bond Acceptor: 5
• H-Bond Donor: 0

Custom Q&A

What is the molecular formula of the compound?

The molecular formula of the compound is C12H15BN2O2S.

What are the synonyms for the compound?

The synonyms for the compound are 1168135-03-2, 5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c][1,2,5]thiadiazole, Benzo[c][1,2,5]thiadiazole-5-boronic acid pinacol ester, and benzo[c][1,2,5]thiadiazole-5-boronic acid, pinacol ester.

What is the molecular weight of the compound?

The molecular weight of the compound is 262.14 g/mol.

When was the compound created and last modified?

The compound was created on July 26, 2010, and last modified on December 2, 2023.

What is the IUPAC name of the compound?

The IUPAC name of the compound is 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole.

What is the InChI of the compound?

The InChI of the compound is InChI=1S/C12H15BN2O2S/c1-11(2)12(3,4)17-13(16-11)8-5-6-9-10(7-8)15-18-14-9/h5-7H,1-4H3.

What is the InChIKey of the compound?

The InChIKey of the compound is KISHNZJGTMYYKH-UHFFFAOYSA-N.

What is the canonical SMILES of the compound?

The canonical SMILES of the compound is B1(OC(C(O1)(C)C)(C)C)C2=CC3=NSN=C3C=C2.

What is the CAS number of the compound?

The CAS number of the compound is 1168135-03-2.

How many hydrogen bond acceptors are there in the compound?

There are 5 hydrogen bond acceptors in the compound.

Synthetic Use

Upstream Synthesis Route 1

• 1753-75-9

• 1168135-03-2

Reference: [1]Patent: US2014/274702,2014,A1 .Location in patent: Page/Page column

Downstream Synthesis Route 1

• 1168135-03-2
• 1168133-92-3

• 1168133-94-5

Reference: [1]Current Patent Assignee: FORUM PHARMACEUTICALS INC - WO2009/86277, 2009, A1
Location in patent: Page/Page column 165-167
[2]Current Patent Assignee: FORUM PHARMACEUTICALS INC - WO2013/106328, 2013, A1
Location in patent: Paragraph 0395; 0396

Downstream Synthesis Route 2

• 1168135-03-2
• 1168134-90-4

• 1168134-93-7

Reference: [1]Current Patent Assignee: FORUM PHARMACEUTICALS INC - WO2009/86277, 2009, A1
Location in patent: Page/Page column 282-283
[2]Current Patent Assignee: FORUM PHARMACEUTICALS INC - WO2013/106328, 2013, A1
Location in patent: Paragraph 0766; 0767

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