Ald-Ph-PEG2-t-butyl ester - ≥95% , CAS No.1807521-09-0

CAS: 1807521-09-0 Cat. No.: A597042 Molecular Weight: 365.4 PubChem CID: 77078143

GRADE & PURITY ≥95%

Synonyms

Ald-Ph-PEG2-t-butyl ester | Ald-Ph-PEG2-CH2CH2COOtBu | Ald-Ph-PEG2-COOtBu | MS-25836 | tert-butyl 3-[2-[2-[(4-formylbenzoyl)amino]ethoxy]ethoxy]propanoate | AKOS040741072 | BP-22299 | tert-butyl 3-(2-(2-(4-formylbenzamido)ethoxy)ethoxy)propanoate | DTXSID

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Ald-Ph-PEG2-t-butyl ester is a PEG derivative with a benzaldehyde group and a t-butyl ester group. The benzaldehyde group can be reacted with primary amines. The t-butyl ester can be removed under acidic conditions. The hydrophilic PEG chain increases the water solubility of the compound in aqueous media.

Specifications

Synonyms

Ald-Ph-PEG2-t-butyl ester | Ald-Ph-PEG2-CH2CH2COOtBu | Ald-Ph-PEG2-COOtBu | MS-25836 | tert-butyl 3-[2-[2-[(4-formylbenzoyl)amino]ethoxy]ethoxy]propanoate | AKOS040741072 | BP-22299 | tert-butyl 3-(2-(2-(4-formylbenzamido)ethoxy)ethoxy)propanoate | DTXSID

Specifications & Purity

≥95%

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

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)CCOCCOCCNC(=O)C1=CC=C(C=C1)C=O
• IUPAC Name: tert-butyl 3-[2-[2-[(4-formylbenzoyl)amino]ethoxy]ethoxy]propanoate
• InChIKey: UXMPBIQFYCJYBB-UHFFFAOYSA-N
• INCHI: 1S/C19H27NO6/c1-19(2,3)26-17(22)8-10-24-12-13-25-11-9-20-18(23)16-6-4-15(14-21)5-7-16/h4-7,14H,8-13H2,1-3H3,(H,20,23)
• Isomeric SMILES: CC(C)(C)OC(=O)CCOCCOCCNC(=O)C1=CC=C(C=C1)C=O
• Alternate CAS: 1807521-09-0
• PubChem CID: 77078143
• Molecular Weight: 365.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzamides
• Alternative Parents: Benzoyl derivatives Benzaldehydes Secondary carboxylic acid amides Carboxylic acid esters Monocarboxylic acids and derivatives Dialkyl ethers Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzamide - Benzaldehyde - Benzoyl - Aryl-aldehyde - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid ester - Carboxylic acid derivative - Dialkyl ether - Ether - Monocarboxylic acid or derivatives - Organooxygen compound - Aldehyde - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring.
• 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: 365.400 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 13
• Exact Mass: 365.184 Da
• Monoisotopic Mass: 365.184 Da
• Topological Polar Surface Area: 90.900 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 438.000
• 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