1-Methyl-1,2,3,6-tetrahydropyridine-4-boronic acid pinacol ester

• CAS: 454482-11-2
• Catalog Number: ACM454482112
• Category: Boronic Esters
• Molecular Weight: 223.1213
• Molecular Formula: C12H22BNO2
• IUPAC Name: 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine
• Canonical SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CCN(CC2)C
• InChI: InChI=1S/C12H22BNO2/c1-11(2)12(3,4)16-13(15-11)10-6-8-14(5)9-7-10/h6H,7-9H2,1-5H3
• InChI Key: SQMVRFXDBRYXFQ-UHFFFAOYSA-N
• Complexity: 296
• Covalently-Bonded Unit Count: 1
• Exact Mass: 223.174359g/mol
• Formal Charge: 0
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Heavy Atom Count: 16
• MDL Number: MFCD11506069
• Monoisotopic Mass: 223.174359g/mol
• Rotatable Bond Count: 1
• Size: 1g,5g,25g

Custom Q&A

What is the molecular formula of 1-Methyl-1,2,3,6-tetrahydropyridine-4-boronic acid pinacol ester?

The molecular formula is C12H22BNO2.

What is the molecular weight of 1-Methyl-1,2,3,6-tetrahydropyridine-4-boronic acid pinacol ester?

The molecular weight is 223.12 g/mol.

What is the IUPAC name of 1-Methyl-1,2,3,6-tetrahydropyridine-4-boronic acid pinacol ester?

The IUPAC name is 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine.

What is the InChI of 1-Methyl-1,2,3,6-tetrahydropyridine-4-boronic acid pinacol ester?

The InChI is InChI=1S/C12H22BNO2/c1-11(2)12(3,4)16-13(15-11)10-6-8-14(5)9-7-10/h6H,7-9H2,1-5H3.

What is the InChIKey of 1-Methyl-1,2,3,6-tetrahydropyridine-4-boronic acid pinacol ester?

The InChIKey is SQMVRFXDBRYXFQ-UHFFFAOYSA-N.

What is the canonical SMILES of 1-Methyl-1,2,3,6-tetrahydropyridine-4-boronic acid pinacol ester?

The canonical SMILES is B1(OC(C(O1)(C)C)(C)C)C2=CCN(CC2)C.

What is the CAS number of 1-Methyl-1,2,3,6-tetrahydropyridine-4-boronic acid pinacol ester?

The CAS number is 454482-11-2.

What is the European Community (EC) number of 1-Methyl-1,2,3,6-tetrahydropyridine-4-boronic acid pinacol ester?

The EC number is 689-067-0.

What is the DSSTox Substance ID of 1-Methyl-1,2,3,6-tetrahydropyridine-4-boronic acid pinacol ester?

The DSSTox Substance ID is DTXSID00609734.

Is 1-Methyl-1,2,3,6-tetrahydropyridine-4-boronic acid pinacol ester a covalently-bonded unit?

Yes, it is a covalently-bonded unit.

Synthetic Use

Upstream Synthesis Route 1

• 73183-34-3
• 180692-27-7

• 454482-11-2

Reference: [1] Patent: US2006/199817, 2006, A1, . Location in patent: Page/Page column 37

Upstream Synthesis Route 2

• 1195-66-0

• 454482-11-2

Reference: [1] Patent: CN105566367, 2016, A, . Location in patent: Paragraph 0017

Upstream Synthesis Route 3

• 50-00-0

• 454482-11-2

Reference: [1] Patent: WO2018/67512, 2018, A1, . Location in patent: Paragraph 0267

Upstream Synthesis Route 4

• 73183-34-3
• 180692-27-7

• 454482-11-2

Reference: [1]Patent: US2006/199817,2006,A1 .Location in patent: Page/Page column 37

Downstream Synthesis Route 1

• 454482-11-2
• 54962-75-3

• 453560-88-8

Reference: [1]Patent: US2003/225106,2003,A1 .Location in patent: Page 83

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