121492-06-6 | 1-BOC-1-Methylethylenediamine

Packsize	Purity	Availability	Price	Discounted Price
1g	97%	in stock	$8.00	$5.00
5g	97%	in stock	$31.00	$22.00
10g	97%	in stock	$45.00	$31.00
25g	97%	in stock	$98.00	$68.00

Description

• Catalog Number: AB50021
• Chemical Name: 1-BOC-1-Methylethylenediamine
• CAS Number: 121492-06-6
• Molecular Formula: C8H18N2O2
• Molecular Weight: 174.2407
• MDL Number: MFCD01317789
• SMILES: NCCN(C(=O)OC(C)(C)C)C

Computed Properties

• Complexity: 152
• Covalently-Bonded Unit Count: 1
• Heavy Atom Count: 12
• Hydrogen Bond Acceptor Count: 3
• Hydrogen Bond Donor Count: 1
• Rotatable Bond Count: 4
• XLogP3: 0.2

Upstream Synthesis Route

The upstream synthesis of 1-BOC-1-methylethylenediamine, which is also known as N-Boc-N'-(2-methylpropyl)ethylenediamine, involves the following key steps:

1. Start with ethylenediamine as the primary amine source.
2. Perform alkylation on one of the amine groups using isobutyraldehyde to produce N-isobutylethylenediamine.
3. Carry out a reductive amination process to selectively mono-alkylate the ethylenediamine, to avoid di-alkylation.
4. Protect the mono-alkylated amine by reacting with di-tert-butyl dicarbonate (Boc2O) under anhydrous conditions, in the presence of a base such as sodium hydroxide or triethylamine, to obtain the desired 1-BOC-1-methylethylenediamine.

Each step should be monitored closely, ensuring purity and correct stoichiometry to maximize yield and minimize by-products.