Methylamino-PEG2-t-butyl ester - ≥98% , CAS No.1807521-04-5

CAS: 1807521-04-5 Cat. No.: M596931 Molecular Weight: 247.33 PubChem CID: 86291523

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Methylamino-PEG2-t-butyl ester is a PEG derivative containing a methylamine group and a t-butyl ester. The hydrophilic PEG spacer increases solubility in aqueous media. The methylamine group is reactive with carboxylic acids, carbonyls (ketone, aldehyde) etc. The t-butyl protected carboxyl group can be deprotected under acidic conditions.

Specifications

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)CCOCCOCCNC
• IUPAC Name: tert-butyl 3-[2-[2-(methylamino)ethoxy]ethoxy]propanoate
• InChIKey: AVMNTSUPHZLJHS-UHFFFAOYSA-N
• INCHI: 1S/C12H25NO4/c1-12(2,3)17-11(14)5-7-15-9-10-16-8-6-13-4/h13H,5-10H2,1-4H3
• Isomeric SMILES: CC(C)(C)OC(=O)CCOCCOCCNC
• PubChem CID: 86291523
• Molecular Weight: 247.33

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Carboxylic acid esters
• Alternative Parents: Amino acids and derivatives Monocarboxylic acids and derivatives Dialkylamines Dialkyl ethers Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Amino acid or derivatives - Carboxylic acid ester - Dialkyl ether - Secondary aliphatic amine - Ether - Monocarboxylic acid or derivatives - Secondary amine - Carbonyl group - Organic nitrogen compound - Amine - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
• 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 DMSO, DCM, DMF
• Molecular Weight: 247.330 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 11
• Exact Mass: 247.178 Da
• Monoisotopic Mass: 247.178 Da
• Topological Polar Surface Area: 56.800 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 201.000
• 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