N-Boc-2-aminoacetaldehyde - ≥90% , CAS No.89711-08-0

CAS: 89711-08-0 Cat. No.: N134474 Molecular Weight: 159.18 EC Number: 887-628-6

GRADE & PURITY ≥90%

Synonyms

N-(2-Oxoethyl)-carbamic acid Tert-Butyl ester | Carbamic acid, (2-oxoethyl)-, 1,1-dimethylethyl ester | FT-0649527 | tert-butyl (2-oxoethyl)carbamate | tert-butyl N-(2-oxoethyl)carbamate;N-Boc-2-aminoacetaldehyde | (2-Oxo-ethyl)-carbamic acid tert-butyl e

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

N-Boc-2-aminoacetaldehyde is an organic building block. It reacts with Horner-Wadsworth-Emmons (HWE) reagent to afford γ-aminobutyric acid (GABA)-derived α-keto amide/ester units.

N-Boc-2-aminoacetaldehyde may be employed in the following: . As a starting reagent in the total synthesis of (+)-negamycin. . Synthesis of (E)-ethyl 4-((tert-butoxycarbonyl)amino)but-2-enoate. . Synthesis of 2,2′-bipyridine. N-Boc-2-aminoacetaldehyde is used in the synthesis of carbohydrates as well as studies relating to inhibitors of cathepsin K.

Specifications

Synonyms

N-(2-Oxoethyl)-carbamic acid Tert-Butyl ester | Carbamic acid, (2-oxoethyl)-, 1, 1-dimethylethyl ester | FT-0649527 | tert-butyl (2-oxoethyl)carbamate | tert-butyl N-(2-oxoethyl)carbamate;N-Boc-2-aminoacetaldehyde | (2-Oxo-ethyl)-carbamic acid tert-butyl e

Specifications & Purity

≥90%

Biochemical and Physiological Mechanisms

Pyrroloproline precursor. Substrate analog for ethanolamine ammonia-lyase. Component in the synthesis of carbohydrates.

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.

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥90%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)NCC=O
• IUPAC Name: tert-butyl N-(2-oxoethyl)carbamate
• InChIKey: ACNRTYKOPZDRCO-UHFFFAOYSA-N
• INCHI: 1S/C7H13NO3/c1-7(2,3)11-6(10)8-4-5-9/h5H,4H2,1-3H3,(H,8,10)
• Isomeric SMILES: CC(C)(C)OC(=O)NCC=O
• Molecular Weight: 159.18
• Reaxy-Rn: 3537866
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3537866&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: Organonitrogen compounds Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Carbamic acid ester - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aldehyde - 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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Hygroscopic
• Refractive Index: 1.455
• Flash Point(°C): 113 °C
• Molecular Weight: 159.180 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 159.09 Da
• Monoisotopic Mass: 159.09 Da
• Topological Polar Surface Area: 55.400 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 148.000
• 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