D-Alanine Methyl Ester Hydrochloride - ≥98% , CAS No.14316-06-4

CAS: 14316-06-4 Cat. No.: A100771 Molecular Weight: 139.58 EC Number: 238-258-3

GRADE & PURITY ≥98%

Synonyms

(R)-methyl 2-aminopropanoate hydrochloride | EN300-107305 | fenclonine-(+/-) | D-Alanine, methyl ester, hydrochloride | HY-W007986 | TYMREJTVWXQVHG-UHFFFAOYSA-N | (D)alanine methyl ester hydrochloride | D-Alanine methyl ester hydrochloride | IYUKFAFDFHZKP

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

D-Alanine methyl ester hydrochloride is a building block for the preparation of peptides.
A building block for the preparation of peptides.

Specifications

Synonyms

(R)-methyl 2-aminopropanoate hydrochloride | EN300-107305 | fenclonine-(+/-) | D-Alanine, methyl ester, hydrochloride | HY-W007986 | TYMREJTVWXQVHG-UHFFFAOYSA-N | (D)alanine methyl ester hydrochloride | D-Alanine methyl ester hydrochloride | IYUKFAFDFHZKP

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488197254
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488197254
• Canonical Smiles: CC(C(=O)OC)N.Cl
• IUPAC Name: methyl (2R)-2-aminopropanoate;hydrochloride
• InChIKey: IYUKFAFDFHZKPI-AENDTGMFSA-N
• INCHI: 1S/C4H9NO2.ClH/c1-3(5)4(6)7-2;/h3H,5H2,1-2H3;1H/t3-;/m1./s1
• Isomeric SMILES: C[C@H](C(=O)OC)N.Cl
• WGK Germany: 3
• Molecular Weight: 139.58
• Reaxy-Rn: 3619264
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3619264&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: Alanine and derivatives Methyl esters Monocarboxylic acids and derivatives Organic oxides Monoalkylamines Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-amino acid ester - Alanine or derivatives - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Organic nitrogen compound - Hydrochloride - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Organic oxide - Primary aliphatic amine - Organic oxygen compound - Carbonyl group - Amine - 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

• Solubility: Soluble in Water 100 mg/ml.
• Sensitivity: Moisture sensitive.
• Specific Rotation[α]: [α]20/D -8.0°, c = 1.6 in methanol
• Melt Point(°C): 108-110°C
• Molecular Weight: 139.580 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 139.04 Da
• Monoisotopic Mass: 139.04 Da
• Topological Polar Surface Area: 52.300 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 72.100
• 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

References

1. Nabila Mehwish, Ayesha Kousar, Auphedeous Yinme Dang-i, Juexin Huang, Xiaoqiu Dou, Chuanliang Feng.  (2019)  Molecular recognition of melamine and cyanuric acid by C2-symmetric phenylalanine based supramolecular hydrogels.  EUROPEAN POLYMER JOURNAL,      [PMID:] [10.1016/j.eurpolymj.2019.05.059]

2. A. Kousar, J. Liu, N. Mehwish, F. Wang, A.Y. Dang-i, C. Feng.  (2018)  pH-Regulated supramolecular chirality of phenylalanine-based hydrogels.  Materials Today Chemistry,      [PMID:] [10.1016/j.mtchem.2018.11.005]