4-(4-Methylpiperazino)methylphenylboronic acid, pinacol ester

• CAS: 938043-30-2
• Catalog Number: ACM938043302-1
• Category: Boronic Esters
• Molecular Weight: 316.2g/mol
• Molecular Formula: C18H29BN2O2
• IUPAC Name: 1-methyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine
• Canonical SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)CN3CCN(CC3)C
• InChI: InChI=1S/C18H29BN2O2/c1-17(2)18(3,4)23-19(22-17)16-8-6-15(7-9-16)14-21-12-10-20(5)11-13-21/h6-9H,10-14H2,1-5H3
• InChI Key: CYEYLYGHCOHIDC-UHFFFAOYSA-N
• Complexity: 384
• Covalently-Bonded Unit Count: 1
• Exact Mass: 316.232208g/mol
• Formal Charge: 0
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Heavy Atom Count: 23
• Monoisotopic Mass: 316.232208g/mol
• Rotatable Bond Count: 3

Custom Q&A

What is the molecular formula of 4-(4-Methylpiperazino)methylphenylboronic acid, pinacol ester?

The molecular formula is C18H29BN2O2.

When was the compound first created?

The compound was first created on July 26, 2010.

What is the InChIKey of the compound?

The InChIKey is CYEYLYGHCOHIDC-UHFFFAOYSA-N.

How many hydrogen bond acceptors are present in the compound?

There are 4 hydrogen bond acceptors in the compound.

What is the topological polar surface area of the compound?

The topological polar surface area is 24.9Ų.

Is the compound canonicalized?

Yes, the compound is canonicalized.

What is the molecular weight of the compound?

The molecular weight is 316.2 g/mol.

What is the CAS number of the compound?

The CAS number is 938043-30-2.

How many rotatable bonds are present in the compound?

There are 3 rotatable bonds in the compound.

How many defined atom stereocenters are present in the compound?

There are 0 defined atom stereocenters.

Synthetic Use

Upstream Synthesis Route 1

• 368879-17-8
• 73183-34-3

• 938043-30-2

Reference: [1] Patent: WO2015/32945, 2015, A1, . Location in patent: Page/Page column 26; 27

Upstream Synthesis Route 2

• 109-01-3
• 138500-85-3

• 938043-30-2

Reference: [1] ACS Combinatorial Science, 2011, vol. 13, # 1, p. 24 - 31
[2] Patent: WO2007/78523, 2007, A2, . Location in patent: Page/Page column 58
[3] Patent: WO2009/10488, 2009, A1, . Location in patent: Page/Page column 57
[4] Bioorganic and Medicinal Chemistry Letters, 2010, vol. 20, # 17, p. 5133 - 5138

Upstream Synthesis Route 3

• 109-01-3
• 302348-51-2

• 938043-30-2

Reference: [1] Organic Letters, 2013, vol. 15, # 18, p. 4850 - 4853

Upstream Synthesis Route 4

• 109-01-3
• 138500-85-3

• 938043-30-2

Reference: [1]ACS Combinatorial Science,2011,vol. 13,p. 24 - 31