3,5-Dimethylisoxazole-4-boronic acid pinacol ester

• CAS: 832114-00-8
• Catalog Number: ACM832114008
• Category: Boronic Esters
• Molecular Weight: 223.08
• Molecular Formula: C₁₁H₁₈BNO₃
• Synonyms: 3,5-DIMETHYLISOXAZOLEBORONIC ACID PINACOL ESTER;3,5-DIMETHYL-ISOXAZOLE-4-BORONIC ACID PINACOL ESTER;3,5-DIMETHYL-4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)ISOXAZOLE;3,5-DIMETHYL-4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLANE-2-YL)ISOXAZOLE;3,5-Dimethylis
• IUPAC Name: 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole
• Canonical SMILES: B1(OC(C(O1)(C)C)(C)C)C2=C(ON=C2C)C
• InChI Key: CVLHETBAROWASE-UHFFFAOYSA-N
• Boiling Point: 324.7ºC at 760 mmHg
• Melting Point: 95-99ºC
• Flash Point: 150.2ºC
• Density: 1.05g/cm³
• Exact Mass: 223.13800
• Hazard Statements: Xi: Irritant
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Safety Description: 26-36/37/39
• WGK Germany: 3

Custom Q&A

What is the molecular formula of 3,5-Dimethylisoxazole-4-boronic acid pinacol ester?

The molecular formula is C11H18BNO3.

When was the compound created?

The compound was created on July 19, 2005.

What is the IUPAC name of the compound?

The IUPAC name is 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole.

What is the InChI of the compound?

The InChI is InChI=1S/C11H18BNO3/c1-7-9(8(2)14-13-7)12-15-10(3,4)11(5,6)16-12/h1-6H3.

What is the InChIKey of the compound?

The InChIKey is CVLHETBAROWASE-UHFFFAOYSA-N.

What is the canonical SMILES of the compound?

The canonical SMILES is B1(OC(C(O1)(C)C)(C)C)C2=C(ON=C2C).

What is the molecular weight of the compound?

The molecular weight is 223.08 g/mol.

What is the CAS number of the compound?

The CAS number is 832114-00-8.

How many hydrogen bond donor counts are there in the compound?

There are 0 hydrogen bond donor counts.

Is the compound canonicalized?

Yes, the compound is canonicalized.

Synthetic Use

Upstream Synthesis Route 1

• 10558-25-5
• 73183-34-3

• 832114-00-8

Reference: [1] Organic Letters, 2011, vol. 13, # 6, p. 1366 - 1369

Upstream Synthesis Route 2

• 10558-25-5
• 185990-03-8

• 832114-00-8
• 387353-84-6

Reference: [1] Chemical Science, 2015, vol. 6, # 5, p. 2943 - 2951

Upstream Synthesis Route 3

• 10557-85-4
• 25015-63-8

• 832114-00-8

Reference: [1] Chemistry Letters, 2011, vol. 40, # 7, p. 702 - 704
[2] Chemistry Letters, 2011, vol. 40, # 7, p. 702 - 704

Downstream Synthesis Route 1

• 625-92-3
• 832114-00-8

• 1272356-95-2

Reference: [1]Patent: WO2011/28741,2011,A1 .Location in patent: Page/Page column 282

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