1-Isoindolinone-6-boronic acid pinacol ester

• CAS: 1004294-80-7
• Catalog Number: ACM1004294807
• Category: Boronic Esters
• Molecular Weight: 259.11
• Molecular Formula: C₁₄H₁₈BNO₃
• Synonyms: 2,3-Dihydro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-1-one;1-Isoindolinone-6-boronic acid pinacol ester;6-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)isoindolin-1-one
• IUPAC Name: 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoindol-1-one
• InChI Key: BUORFAFSDKNVNY-UHFFFAOYSA-N
• Boiling Point: 466.8ºC at 760 mmHg
• Flash Point: 236.1ºC
• Density: 1.16 g/cm³
• Exact Mass: 259.13800
• H-Bond Acceptor: 3
• H-Bond Donor: 1

Custom Q&A

What is the molecular formula of the compound?

The molecular formula of the compound is C14H18BNO3.

What is the molecular weight of the compound?

The molecular weight of the compound is 259.11 g/mol.

What is the IUPAC name of the compound?

The IUPAC name of the compound is 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoindol-1-one.

What is the CAS number of the compound?

The CAS number of the compound is 1004294-80-7.

What is the InChI of the compound?

The InChI of the compound is InChI=1S/C14H18BNO3/c1-13(2)14(3,4)19-15(18-13)10-6-5-9-8-16-12(17)11(9)7-10/h5-7H,8H2,1-4H3,(H,16,17).

How many hydrogen bond donor counts does the compound have?

The compound has 1 hydrogen bond donor count.

How many hydrogen bond acceptor counts does the compound have?

The compound has 3 hydrogen bond acceptor counts.

What is the topological polar surface area of the compound?

The topological polar surface area of the compound is 47.6Ų.

How many heavy atoms does the compound contain?

The compound contains 19 heavy atoms.

Is the compound canonicalized?

Yes, the compound is canonicalized.

Synthetic Use

Upstream Synthesis Route 1

• 675109-26-9
• 73183-34-3

• 1004294-80-7

Reference: [1] Patent: WO2008/23161, 2008, A1, . Location in patent: Page/Page column 117

Upstream Synthesis Route 2

• 478375-39-2

• 1004294-80-7

Reference: [1] Patent: WO2015/189744, 2015, A1,

Upstream Synthesis Route 3

• 103440-54-6

• 1004294-80-7

Reference: [1] Patent: WO2015/189744, 2015, A1,

Upstream Synthesis Route 4

• 675109-26-9
• 73183-34-3

• 1004294-80-7

Reference: [1]Patent: WO2008/23161,2008,A1 .Location in patent: Page/Page column 117