Bromoacetamido-PEG3-Boc-amine - ≥98% , CAS No.1421933-39-2

CAS: 1421933-39-2 Cat. No.: B595411 Molecular Weight: 413.30 PubChem CID: 77078467

GRADE & PURITY ≥98%

Synonyms

1421933-39-2 | AKOS040741481 | BS-44535 | C70720 | tert-butyl N-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate | tert-butyl (1-bromo-2-oxo-6,9,12-trioxa-3-azatetradecan-14-yl)carbamate | Bromoacetamido-PEG3-Boc-amine | Bromoacetami

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Application

227,228,229

Overview

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

Specifications

Synonyms

1421933-39-2 | AKOS040741481 | BS-44535 | C70720 | tert-butyl N-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate | tert-butyl (1-bromo-2-oxo-6, 9, 12-trioxa-3-azatetradecan-14-yl)carbamate | Bromoacetamido-PEG3-Boc-amine | Bromoacetami

Specifications & Purity

≥98%

Storage

Store at -20°C, Argon charged

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)NCCOCCOCCOCCNC(=O)CBr
• IUPAC Name: tert-butyl N-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate
• InChIKey: LJDJJTQGFJMIKR-UHFFFAOYSA-N
• INCHI: 1S/C15H29BrN2O6/c1-15(2,3)24-14(20)18-5-7-22-9-11-23-10-8-21-6-4-17-13(19)12-16/h4-12H2,1-3H3,(H,17,19)(H,18,20)
• Isomeric SMILES: CC(C)(C)OC(=O)NCCOCCOCCOCCNC(=O)CBr
• PubChem CID: 77078467
• Molecular Weight: 413.30

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Carbamic acids and derivatives
            • Level7 Carbamate esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Carbamic acids and derivatives
• Direct Parent: Carbamate esters
• Alternative Parents: Secondary carboxylic acid amides Dialkyl ethers Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl bromides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Carbamic acid ester - Carboxamide group - Secondary carboxylic acid amide - Ether - Dialkyl ether - Hydrocarbon derivative - Organic nitrogen compound - Alkyl bromide - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Carbonyl group - Alkyl halide - Organic oxide - Organic oxygen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as carbamate esters. These are compounds containing an ester of carbamic acid with the general structure R2NC(=O)OR' (R' not H). They are esters of carbamic acids.
• 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: 413.300 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 15
• Exact Mass: 412.121 Da
• Monoisotopic Mass: 412.121 Da
• Topological Polar Surface Area: 95.100 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 349.000
• 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