D-Valine methyl ester hydrochloride - ≥99% , CAS No.7146-15-8

CAS: 7146-15-8 Cat. No.: V117182 Molecular Weight: 167.63 Beilstein Registry Number: 3912091 EC Number: 230-454-7

GRADE & PURITY ≥99%

Synonyms

D-Valine methyl ester hydrochloride | D-Valine methyl ester hydrochloride, >=99.0% (AT) | GS-3244 | methyl (2R)-2-amino-3-methylbutanoate;hydrochloride | Methyl D-valinate hydrochloride | (2R)-2-amino-3-methylbutanoic acid methyl ester hydrochloride | H-D

Storage

Room temperature,Argon charged,Desiccated,Cool

Shipped In

Normal

Specifications

Synonyms

D-Valine methyl ester hydrochloride | D-Valine methyl ester hydrochloride, >=99.0% (AT) | GS-3244 | methyl (2R)-2-amino-3-methylbutanoate;hydrochloride | Methyl D-valinate hydrochloride | (2R)-2-amino-3-methylbutanoic acid methyl ester hydrochloride | H-D

Specifications & Purity

≥99%

Storage

Room temperature, Argon charged, Desiccated, Cool

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488197830
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488197830
• Canonical Smiles: CC(C)C(C(=O)OC)N.Cl
• IUPAC Name: methyl (2R)-2-amino-3-methylbutanoate;hydrochloride
• InChIKey: KUGLDBMQKZTXPW-NUBCRITNSA-N
• INCHI: 1S/C6H13NO2.ClH/c1-4(2)5(7)6(8)9-3;/h4-5H,7H2,1-3H3;1H/t5-;/m1./s1
• Isomeric SMILES: CC(C)[C@H](C(=O)OC)N.Cl
• WGK Germany: 3
• Alternate CAS: 21685-47-2
• Molecular Weight: 167.63
• Beilstein: 3912091
• 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
    • Class 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
• Class: 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 Quaternary ammonium salts Methyl esters Monocarboxylic acids and derivatives Organic oxides Organic chloride salts Monoalkylamines Hydrocarbon derivatives Carbonyl compounds Organic cations
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-amino acid ester - Valine or derivatives - Fatty acid ester - Fatty acyl - Quaternary ammonium salt - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Organic oxide - Organic salt - Organic nitrogen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Organic oxygen compound - Carbonyl group - Amine - Organic chloride salt - Hydrocarbon derivative - Organic cation - Aliphatic acyclic compound
• Description: 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

Chemical and Physical Properties

• Sensitivity: Moisture sensitive
• Specific Rotation[α]: -15 ° (C=2, H2O)
• Melt Point(°C): 171-173°C
• Molecular Weight: 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

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