199609-62-6 | 3-(N-Boc-aminomethyl)phenylboronic acid

Packsize	Purity	Availability	Price	Discounted Price
100mg	97%	in stock	$13.00	$9.00
250mg	97%	in stock	$31.00	$22.00
1g	97%	in stock	$120.00	$84.00
5g	97%	in stock	$202.00	$141.00
25g	97%	in stock	$830.00	$581.00
100g	97%	in stock	$2,625.00	$1,837.00

Description

• Catalog Number: AB08954
• Chemical Name: 3-(N-Boc-aminomethyl)phenylboronic acid
• CAS Number: 199609-62-6
• Molecular Formula: C12H18BNO4
• Molecular Weight: 251.0866
• MDL Number: MFCD06246052
• SMILES: O=C(OC(C)(C)C)NCc1cccc(c1)B(O)O

Computed Properties

• Complexity: 278
• Covalently-Bonded Unit Count: 1
• Heavy Atom Count: 18
• Hydrogen Bond Acceptor Count: 4
• Hydrogen Bond Donor Count: 3
• Rotatable Bond Count: 5

Upstream Synthesis Route

The upstream synthesis of 3-(N-Boc-aminomethyl)phenylboronic acid can be approached through the following steps:

1. Boc-Protection: Start with 3-aminomethylphenylboronic acid as the substrate. Protect the amine group using di-tert-butyl dicarbonate (Boc2O) in the presence of a suitable base, such as triethylamine (Et3N), in an aprotic solvent like dichloromethane (DCM) at 0°C to room temperature. The desired outcome is the formation of the N-Boc-protected amine, yielding Boc-3-aminomethylphenylboronic acid.

2. Purification: Following the reaction, purify the Boc-protected amine via column chromatography, utilizing an appropriate eluent such as a mixture of hexanes and ethyl acetate, to separate the desired product from any unreacted starting materials and byproducts.

3. Characterization: To confirm the structure and purity of the compound, characterization must be performed using techniques such as NMR (Nuclear Magnetic Resonance), LCMS (Liquid Chromatography–Mass Spectrometry), and melting point determination.

Each step must be monitored for completeness and purity to ensure high yields of the desired Boc-protected phenylboronic acid derivative for subsequent synthetic applications.