BocNH-PEG₆-acid - ≥98% , CAS No.391684-36-9

CAS: 391684-36-9 Cat. No.: B487068 Formula: C₁₉H₃₇NO₁₀ Molecular Weight: 439.5

GRADE & PURITY ≥98%

Synonyms

2,2-Dimethyl-4-oxo-3,8,11,14,17,20,23-heptaoxa-5-azapentacosan-25-oic acid, Boc-NH-PEG6-CH₂COOH

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Application

Antibody Drug Conjugates(ADC), Drug Delivery, Surface Modification, PEGylation of Protein, Peptide & Oligo

Overview

Description

This heterobifunctional, PEGylated crosslinker features a carboxylic acid at one end and Boc-protected amino group at the other, which can be deprotected with mildly acidic conditions. The hydrophillic PEG linker facilitates solubility in biological applications. BocNH-PEG6-acid can be used for bioconjugation or as a building block for synthesis of small molecules, conjugates of small molecules and/or biomolecules, or other tool compounds for chemical biology and medicinal chemistry that require ligation. Examples of applications include its synthetic incorporation into antibody-drug conjugates or proteolysis-targeting chimeras (PROTAC®molecules) fortargeted protein degradation.

Specifications

Synonyms

2,2-Dimethyl-4-oxo-3,8,11,14,17,20,23-heptaoxa-5-azapentacosan-25-oic acid, Boc-NH-PEG6-CH₂COOH

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

Pubchem Sid

504772743

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504772743

Canonical Smiles

CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCC(=O)O

IUPAC Name

2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid

InChIKey

ZKCDWMFMVAYYED-UHFFFAOYSA-N

INCHI

1S/C19H37NO10/c1-19(2,3)30-18(23)20-4-5-24-6-7-25-8-9-26-10-11-27-12-13-28-14-15-29-16-17(21)22/h4-16H2,1-3H3,(H,20,23)(H,21,22)

Isomeric SMILES

CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCC(=O)O

Molecular Weight

439.5

Reaxy-Rn

20368586

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=20368586&ln=

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: Monocarboxylic acids and derivatives Dialkyl ethers Carboxylic acids Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Carbamic acid ester - Monocarboxylic acid or derivatives - Ether - Dialkyl ether - Carboxylic acid - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - 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

• Refractive Index: n/D 1.4657
• Flash Point(°F): Not applicable
• Flash Point(°C): Not applicable
• Molecular Weight: 439.500 g/mol
• XLogP3: -0.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 22
• Exact Mass: 439.242 Da
• Monoisotopic Mass: 439.242 Da
• Topological Polar Surface Area: 131.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 428.000
• 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

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 391684-36-9, the molecular formula is C19H37NO10, and the molecular weight is 439.5 g/mol. InChIKey ZKCDWMFMVAYYED-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.