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32703-87-0

Basic Information
CAS No.: 32703-87-0
Name: BOC-BETA-ALA-OSU
Molecular Structure:
Molecular Structure of 32703-87-0 (BOC-BETA-ALA-OSU)
Formula: C12H18N2O6
Molecular Weight: 286.285
Synonyms: Carbamicacid, [3-[(2,5-dioxo-1-pyrrolidinyl)oxy]-3-oxopropyl]-, 1,1-dimethylethyl ester(9CI);Succinimide, N-[(N-carboxy-b-alanyl)oxy]-, tert-butyl ester (8CI);N-tert-Butyloxycarbonyl-b-alanine N-hydroxysuccinimideester;
Density: 1.282 g/cm3
PSA: 102.01000
LogP: 0.83720
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Specification

The Boc-Beta-Ala-OSu, with the CAS registry number 32703-87-0, has the systematic name of 2,5-dioxopyrrolidin-1-yl N-(tert-butoxycarbonyl)-β-alaninate. It should be stored at -15°C. And the molecular formula of the chemical is C12H18N2O6.

The characteristics of Boc-Beta-Ala-OSu are as followings: (1)ACD/LogP: -0.38; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 11; (6)ACD/KOC (pH 7.4): 11; (7)#H bond acceptors: 8; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 7; (10)Polar Surface Area: 102.01 Å2; (11)Index of Refraction: 1.513; (12)Molar Refractivity: 67.051 cm3; (13)Molar Volume: 223.264 cm3; (14)Polarizability: 26.581×10-24cm3; (15)Surface Tension: 49.883 dyne/cm; (16)Density: 1.282 g/cm3.

Preparation of Boc-Beta-Ala-OSu: This chemical can be prepared by succinimide and BOC-b-alanine. The reaction will need reagent dicyclohexylcarbodiimide, and the menstruum ethyl acetate. And the yield is about 95%. 

Uses of Boc-Beta-Ala-OSu: It can react with propan-2-one oxime to produce N-tert-butoxycarbonyl b-alanine acetoxime ester. This reaction will need reagent CHCl3 with ambient temperature. The yield is about 92%.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C1N(OC(=O)CCNC(=O)OC(C)(C)C)C(=O)CC1
(2)InChI: InChI=1/C12H18N2O6/c1-12(2,3)19-11(18)13-7-6-10(17)20-14-8(15)4-5-9(14)16/h4-7H2,1-3H3,(H,13,18)
(3)InChIKey: TVWATMRQKCTKAU-UHFFFAOYAO