Bromoacetamido-PEG4-acid - ≥98% , CAS No.1807518-67-7

CAS: 1807518-67-7 Cat. No.: B596667 Molecular Weight: 386.2 PubChem CID: 87177921

GRADE & PURITY ≥98%

Synonyms

Bromoacetamido-PEG4-Acid | 1807518-67-7 | HY-141382 | DTXSID601144605 | AKOS030630005 | SB67167 | Propanoic acid, 3-[(14-bromo-13-oxo-3,6,9-trioxa-12-azatetradec-1-yl)oxy]- | MS-26367 | 1-Bromo-2-oxo-6,9,12,15-tetraoxa-3-azaoctadecan-18-oic acid | 1-Bromo

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Application

227,228,229

Overview

Bromoacetamido-PEG4-acid is a PEG derivative containing a bromide group and a terminal carboxylic acid. The hydrophilic PEG spacer increases solubility in aqueous media. The bromide (Br) is a very good leaving group for nucleophilic substitution reactions. The terminal carboxylic acid can be reacted with primary amine groups in the presence of activators (e.g. EDC, or DCC) to form a stable amide bond.

Specifications

Synonyms

Bromoacetamido-PEG4-Acid | 1807518-67-7 | HY-141382 | DTXSID601144605 | AKOS030630005 | SB67167 | Propanoic acid, 3-[(14-bromo-13-oxo-3, 6, 9-trioxa-12-azatetradec-1-yl)oxy]- | MS-26367 | 1-Bromo-2-oxo-6, 9, 12, 15-tetraoxa-3-azaoctadecan-18-oic acid | 1-Bromo

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: C(COCCOCCOCCOCCNC(=O)CBr)C(=O)O
• IUPAC Name: 3-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
• InChIKey: LMFYGPXSVUULRZ-UHFFFAOYSA-N
• INCHI: 1S/C13H24BrNO7/c14-11-12(16)15-2-4-20-6-8-22-10-9-21-7-5-19-3-1-13(17)18/h1-11H2,(H,15,16)(H,17,18)
• Isomeric SMILES: C(COCCOCCOCCOCCNC(=O)CBr)C(=O)O
• PubChem CID: 87177921
• Molecular Weight: 386.2

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: Monocarboxylic acids and derivatives Dialkyl ethers Carboxylic acids Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl bromides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Secondary carboxylic acid amide - Carboxylic acid - Dialkyl ether - Ether - Monocarboxylic acid or derivatives - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Carbonyl group - Alkyl halide - Alkyl bromide - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen 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

• Solubility: Solubility in Water, DCM
• Molecular Weight: 386.240 g/mol
• XLogP3: -0.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 16
• Exact Mass: 385.074 Da
• Monoisotopic Mass: 385.074 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 292.000
• 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