Ald-Ph-PEG4-t-butyl ester - ≥95% , CAS No.1807518-64-4

CAS: 1807518-64-4 Cat. No.: A597041 Molecular Weight: 453.5 PubChem CID: 91809465

GRADE & PURITY ≥95%

Synonyms

tert-Butyl1-(4-formylphenyl)-1-oxo-5,8,11,14-tetraoxa-2-azaheptadecan-17-oate | tert-Butyl 1-(4-formylphenyl)-1-oxo-5,8,11,14-tetraoxa-2-azaheptadecan-17-oate | DTXSID701115922 | Ald-Ph-PEG4-CH2CH2COOtBu | DF-PEG4-CH2CH2COOtBu | HY-140626 | Ald-Ph-PEG4-t-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Application

227,228,229

Overview

Ald-Ph-PEG4-t-butyl ester contains a benzaldehyde terminal group which can be reacted with primary amines. The t-butyl ester is a protecting group that can be removed under acidic conditions. The hydrophilic PEG linkers increase the water solubility of the compound in aqueous media.

Specifications

Synonyms

tert-Butyl1-(4-formylphenyl)-1-oxo-5, 8, 11, 14-tetraoxa-2-azaheptadecan-17-oate | tert-Butyl 1-(4-formylphenyl)-1-oxo-5, 8, 11, 14-tetraoxa-2-azaheptadecan-17-oate | DTXSID701115922 | Ald-Ph-PEG4-CH2CH2COOtBu | DF-PEG4-CH2CH2COOtBu | HY-140626 | Ald-Ph-PEG4-t-

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)CCOCCOCCOCCOCCNC(=O)C1=CC=C(C=C1)C=O
• IUPAC Name: tert-butyl 3-[2-[2-[2-[2-[(4-formylbenzoyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• InChIKey: LWNKMVXZTVDYHO-UHFFFAOYSA-N
• INCHI: 1S/C23H35NO8/c1-23(2,3)32-21(26)8-10-28-12-14-30-16-17-31-15-13-29-11-9-24-22(27)20-6-4-19(18-25)5-7-20/h4-7,18H,8-17H2,1-3H3,(H,24,27)
• Isomeric SMILES: CC(C)(C)OC(=O)CCOCCOCCOCCOCCNC(=O)C1=CC=C(C=C1)C=O
• Alternate CAS: 1807518-64-4
• PubChem CID: 91809465
• Molecular Weight: 453.5

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

• Solubility: Solubility in DMSO, DCM, DMF
• Molecular Weight: 453.500 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 19
• Exact Mass: 453.236 Da
• Monoisotopic Mass: 453.236 Da
• Topological Polar Surface Area: 109.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 527.000
• 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