N-(tert-Butyl)hydroxylamine acetate - ≥97% , CAS No.253605-31-1

CAS: 253605-31-1 Cat. No.: I169058 Molecular Weight: 149.19 EC Number: 607-710-5

GRADE & PURITY ≥97%

Synonyms

Q27255658 | tert-Butylhydroxylamine acetate | N-(tert-Butyl)hydroxylamine acetate | 2-Propanamine, N-hydroxy-2-methyl-, acetate (salt) | N-Tert-butylhydroxylamine acetate | N-(tert-Butyl)hydroxylamine acetate, 97% | N-(tert-Butyl)hydroxylamine acetate 97

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

N-(tert-Butyl)hydroxylamine acetate (NtBuHA acetate) is a derivative of hydroxylamine that shows thioesterase-mimetic and antioxidant characteristics.

Specifications

Synonyms

Q27255658 | tert-Butylhydroxylamine acetate | N-(tert-Butyl)hydroxylamine acetate | 2-Propanamine, N-hydroxy-2-methyl-, acetate (salt) | N-Tert-butylhydroxylamine acetate | N-(tert-Butyl)hydroxylamine acetate, 97% | N-(tert-Butyl)hydroxylamine acetate 97

Specifications & Purity

≥97%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488196382
• Canonical Smiles: CC(=O)O.CC(C)(C)NO
• IUPAC Name: acetic acid;N-tert-butylhydroxylamine
• InChIKey: QGYZLVSWEOXOFT-UHFFFAOYSA-N
• INCHI: 1S/C4H11NO.C2H4O2/c1-4(2,3)5-6;1-2(3)4/h5-6H,1-3H3;1H3,(H,3,4)
• Isomeric SMILES: CC(=O)O.CC(C)(C)NO
• WGK Germany: 3
• Molecular Weight: 149.19
• Reaxy-Rn: 8703944
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8703944&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass N-organohydroxylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: N-organohydroxylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-organohydroxylamines
• Alternative Parents: Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: N-organohydroxylamine - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as n-organohydroxylamines. These are organic compounds comprising the hydroxylamine functional group, with the general structure R1ON(R2)R3 (R1,R3=H, organyl; R2 = organyl).
• 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

• Melt Point(°C): 65-69 °C
• Molecular Weight: 149.190 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 149.105 Da
• Monoisotopic Mass: 149.105 Da
• Topological Polar Surface Area: 69.600 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 68.300
• 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: 2

XLogP3