Ethyl 3-amino-3-methylbutyrate hydrochloride - ≥98% , CAS No.85532-40-7

CAS: 85532-40-7 Cat. No.: E156431 Peso molecular: 181.66 Beilstein Registry Number: 4426 Número EC: 888-932-1

GRADE & PURITY ≥98%

Synonyms

Ethyl 3-amino-3-methylbutanoate--hydrogen chloride (1/1) | FT-0766529 | SY025331 | Butanoic acid, 3-amino-3-methyl-, ethyl ester, hydrochloride | DTXSID80574759 | Ethyl 3-amino-3-methylbutanoate hydrochloride | SCHEMBL944681 | ethyl 3-amino-3-methylbutano

Storage

Room temperature,Argon charged,Cool

Shipped In

Normal

Specifications

Sinónimos

Ethyl 3-amino-3-methylbutanoate--hydrogen chloride (1/1) | FT-0766529 | SY025331 | Butanoic acid, 3-amino-3-methyl-, ethyl ester, hydrochloride | DTXSID80574759 | Ethyl 3-amino-3-methylbutanoate hydrochloride | SCHEMBL944681 | ethyl 3-amino-3-methylbutano

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature, Argon charged, Cool

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)CC(C)(C)N.Cl
• IUPAC Name: ethyl 3-amino-3-methylbutanoate;hydrochloride
• InChIKey: HFBJSIGXRKAYAF-UHFFFAOYSA-N
• INCHI: 1S/C7H15NO2.ClH/c1-4-10-6(9)5-7(2,3)8;/h4-5,8H2,1-3H3;1H
• Isómeros SMILES: CCOC(=O)CC(C)(C)N.Cl
• Peso molecular: 181.66
• Beilstein: 4426
• Reaxy-Rn: 3684895
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3684895&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Beta amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Beta amino acids and derivatives
• Alternative Parents: Fatty acid esters Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Monoalkylamines Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Beta amino acid or derivatives - Fatty acid ester - Fatty acyl - Carboxylic acid ester - Monocarboxylic acid or derivatives - Amine - Hydrochloride - Primary amine - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Primary aliphatic amine - Organic oxide - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.
• 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

Propiedades químicas y físicas

• Sensibilidad: Hygroscopic
• Punto de fusión (°C): 101 °C
• Peso molecular: 181.660 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 181.087 Da
• Monoisotopic Mass: 181.087 Da
• Topological Polar Surface Area: 52.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 121.000
• 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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