6-(BOC-AMINO)CAPROIC ACID N-SUCCINIMIDYL ESTER

The Boc-ε- Aminocaproic acid-OSu, with the CAS registry number 51513-80-5, has the systematic name of tert-butyl {6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}carbamate. It is a kind of colouless crystalline solid, and belongs to the following product categories: Nitric Oxide Reagents; Cross Linking Reagents. And the molecular formula of the chemical is C₁₅H₂₄N₂O₆.

The characteristics of Boc-ε- Aminocaproic acid-OSu are as followings: (1)ACD/LogP: 0.15; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.15; (4)ACD/LogD (pH 7.4): 0.15; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 28.67; (8)ACD/KOC (pH 7.4): 28.67; (9)#H bond acceptors: 8; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 93.22 Å²; (13)Index of Refraction: 1.507; (14)Molar Refractivity: 80.94 cm³; (15)Molar Volume: 271.9 cm³; (16)Polarizability: 32.08×10^-24cm³; (17)Surface Tension: 47.3 dyne/cm; (18)Density: 1.2 g/cm³.

Preparation of Boc-ε- Aminocaproic acid-OSu: This chemical can be prepared by N-hydroxy-succinimide and (N-tert-butoxycarbonyl)-6-amino-hexanoic acid. The reaction will need reagent EDAC, and the menstruum dimethylformamide. The reaction time is 24 hours with ambient temperature, and the yield is about 93%. 

Uses of Boc-ε- Aminocaproic acid-OSu: It can react with 3-bromo-propene to produce 5-allyloxy-2-phenyl-[1,3]dioxane. This reaction will need reagent tetra-n-butylammonium bromide and NaH, and the menstruum dimethylformamide. The reaction time is 2 hour with temperature of 20°C, and the yield is about 92%.

You should be cautious while dealing with this chemical. It irritates to skin. Therefore, you had better take the following instructions: Wear suitable protective clothing and gloves, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C1N(OC(=O)CCCCCNC(=O)OC(C)(C)C)C(=O)CC1
(2)InChI: InChI=1/C15H24N2O6/c1-15(2,3)22-14(21)16-10-6-4-5-7-13(20)23-17-11(18)8-9-12(17)19/h4-10H2,1-3H3,(H,16,21)
(3)InChIKey: TYJPSIQEEXOQLC-UHFFFAOYAG