L-Valine methyl ester hydrochloride - ≥99% , CAS No.6306-52-1

CAS: 6306-52-1 Cat. No.: V105985 Peso molecular: 167.63 Beilstein Registry Number: 3594960 Número EC: 228-620-9

GRADE & PURITY ≥99%

Synonyms

(L)-valine methyl ester hydrochloride | STR02995 | valine methylester hydrochloride | Val-OMe Hydrochloride | DTXSID60212389 | H-Val-OMe⋅HCl | IOPAMIDOL [USP MONOGRAPH] | NSC 197198 | valine methyl ester hydrochloride | BCP11286 | (S)-2-Amino-3-methyl-but

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

(L)-valine methyl ester hydrochloride | STR02995 | valine methylester hydrochloride | Val-OMe Hydrochloride | DTXSID60212389 | H-Val-OMe⋅HCl | IOPAMIDOL [USP MONOGRAPH] | NSC 197198 | valine methyl ester hydrochloride | BCP11286 | (S)-2-Amino-3-methyl-but

Especificaciones y pureza

≥99%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥99%

Nombres e identificadores

• Pubchem Sid: 488187461
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488187461
• Sonrisas canónicas: CC(C)C(C(=O)OC)N.Cl
• IUPAC Name: methyl (2S)-2-amino-3-methylbutanoate;hydrochloride
• InChIKey: KUGLDBMQKZTXPW-JEDNCBNOSA-N
• INCHI: 1S/C6H13NO2.ClH/c1-4(2)5(7)6(8)9-3;/h4-5H,7H2,1-3H3;1H/t5-;/m0./s1
• Isómeros SMILES: CC(C)[C@@H](C(=O)OC)N.Cl
• WGK Alemania: 3
• Peso molecular: 167.63
• Beilstein: 3594960
• Reaxy-Rn: 3912090
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3912090&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 Alpha amino acids and derivatives
            • Level7 Alpha amino acid esters

• 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 - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid esters
• Alternative Parents: Valine and derivatives Fatty acid esters Methyl esters Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Monoalkylamines Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-amino acid ester - Valine or derivatives - Fatty acid ester - Fatty acyl - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Hydrochloride - Organic oxygen compound - Organic oxide - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Organopnictogen compound - Carbonyl group - Amine - Organic nitrogen compound - Hydrocarbon derivative - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino 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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Soluble in water
• Rotación específica [α]: [α]D 15.5° (C=2,H2O)
• Punto de fusión (°C): 171-173°C
• Peso molecular: 167.630 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 167.071 Da
• Monoisotopic Mass: 167.071 Da
• Topological Polar Surface Area: 52.300 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 101.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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

Referencias

1. Luyao Zheng, Zhiyuan Zhao, Ye Yang, Yaming Li, Chengxiao Wang.  (2020)  Novel skin permeation enhancers based on amino acid ester ionic liquid: Design and permeation mechanism.  INTERNATIONAL JOURNAL OF PHARMACEUTICS,      [PMID:31953082] [10.1016/j.ijpharm.2020.119031]