tert-Butyl 2-aminoisobutyrate hydrochloride - ≥96% , CAS No.84758-81-6

CAS: 84758-81-6 Cat. No.: H186899 Molecular Weight: 195.7 EC Number: 814-207-6

GRADE & PURITY ≥96%

Synonyms

H-Aib-OtBu hydrochloride | DTXSID80479659 | a-Aminoisobutyric acid tert-butyl ester HCl | A864011 | AKOS016000315 | YZKDXIFGPWUKTI-UHFFFAOYSA-N | SCHEMBL485921 | MFCD08272284 | tert-butyl 2-amino-2-methylpropionate hydrochloride | TERT-BUTYL 2-AMINO-2-MET

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

H-Aib-OtBu hydrochloride | DTXSID80479659 | a-Aminoisobutyric acid tert-butyl ester HCl | A864011 | AKOS016000315 | YZKDXIFGPWUKTI-UHFFFAOYSA-N | SCHEMBL485921 | MFCD08272284 | tert-butyl 2-amino-2-methylpropionate hydrochloride | TERT-BUTYL 2-AMINO-2-MET

Specifications & Purity

≥96%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 504766955
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766955
• Canonical Smiles: CC(C)(C)OC(=O)C(C)(C)N.Cl
• IUPAC Name: tert-butyl 2-amino-2-methylpropanoate;hydrochloride
• InChIKey: YZKDXIFGPWUKTI-UHFFFAOYSA-N
• INCHI: 1S/C8H17NO2.ClH/c1-7(2,3)11-6(10)8(4,5)9;/h9H2,1-5H3;1H
• Isomeric SMILES: CC(C)(C)OC(=O)C(C)(C)N.Cl
• Molecular Weight: 195.7
• Reaxy-Rn: 5109547
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5109547&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 Alpha amino acids and derivatives

• 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
• Direct Parent: Alpha amino acids and derivatives
• Alternative Parents: Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Monoalkylamines Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-amino acid or derivatives - Carboxylic acid ester - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Hydrochloride - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Carbonyl group - Amine - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
• 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: Soluble in water or 1% acetic acid.
• Molecular Weight: 195.690 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 195.103 Da
• Monoisotopic Mass: 195.103 Da
• Topological Polar Surface Area: 52.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 156.000
• 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: 2

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