Bromoacetamido-PEG3-t-butyl ester - ≥98% , CAS No.1807537-33-2

CAS: 1807537-33-2 Cat. No.: B595142 Molecular Weight: 398.3 PubChem CID: 91757751

GRADE & PURITY ≥98%

Synonyms

tert-butyl 3-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]propanoate | BP-22734 | 4,7,10-Trioxa-13-azapentadecanoic acid, 15-bromo-14-oxo-, 1,1-dimethylethyl ester | AKOS040741480 | BS-45421 | C70786 | DTXSID101132439 | Bromoacetamido-PEG3-t-Butyl

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Application

227,228,229

Overview

Bromoacetamido-PEG3-t-butyl ester is a PEG derivative containing a bromide group and a t-butyl protected carboxyl group. The hydrophilic PEG spacer increases solubility in aqueous media. The bromide (Br) is a very good leaving group for nucleophilic substitution reactions. The t-butyl protected carboxyl group can be deprotected under acidic conditions.

Specifications

Synonyms

tert-butyl 3-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]propanoate | BP-22734 | 4, 7, 10-Trioxa-13-azapentadecanoic acid, 15-bromo-14-oxo-, 1, 1-dimethylethyl ester | AKOS040741480 | BS-45421 | C70786 | DTXSID101132439 | Bromoacetamido-PEG3-t-Butyl

Specifications & Purity

≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)CCOCCOCCOCCNC(=O)CBr
• IUPAC Name: tert-butyl 3-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]propanoate
• InChIKey: QAQLZWBWKHLATI-UHFFFAOYSA-N
• INCHI: 1S/C15H28BrNO6/c1-15(2,3)23-14(19)4-6-20-8-10-22-11-9-21-7-5-17-13(18)12-16/h4-12H2,1-3H3,(H,17,18)
• Isomeric SMILES: CC(C)(C)OC(=O)CCOCCOCCOCCNC(=O)CBr
• PubChem CID: 91757751
• Molecular Weight: 398.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives
        • Level5 Carboxylic acid amides
          • Level6 Secondary carboxylic acid amides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Carboxylic acid amides
• Direct Parent: Secondary carboxylic acid amides
• Alternative Parents: Carboxylic acid esters Monocarboxylic acids and derivatives Dialkyl ethers Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl bromides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Carboxylic acid ester - Secondary carboxylic acid amide - Monocarboxylic acid or derivatives - Ether - Dialkyl ether - Organic oxide - Hydrocarbon derivative - Alkyl bromide - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Carbonyl group - Alkyl halide - Organic oxygen compound - Organic nitrogen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as secondary carboxylic acid amides. These are compounds containing a secondary carboxylic acid amide functional group, with the general structure RC(=O)N(R')H (R,R'=alkyl, aryl).
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 398.290 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 15
• Exact Mass: 397.11 Da
• Monoisotopic Mass: 397.11 Da
• Topological Polar Surface Area: 83.100 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 332.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1