DL-Alanine-2,3,3,3-d₄ - ≥98 atom% D,≥98% , CAS No.53795-92-9

CAS: 53795-92-9 Cat. No.: D472023 Molecular Weight: 93.12

GRADE & PURITY ≥98 atom% D,≥98%

Synonyms

2-amino(?H?)propanoic acid | 2-amino-2,3,3,3-tetradeuteriopropanoic acid | 2-aminopropionic acid-2,3,3,3-d4 | DL-Alanine(2,3,3,3-D4) | DTXSID30583937 | 2-amino(2,3,3,3-(2)H4)propanoic acid | DL-Alanine-2,3,3,3-d4 | D98466 | MS-22724 | HY-W244382 | (2,3,3,

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

2-amino(?H?)propanoic acid | 2-amino-2, 3, 3, 3-tetradeuteriopropanoic acid | 2-aminopropionic acid-2, 3, 3, 3-d4 | DL-Alanine(2, 3, 3, 3-D4) | DTXSID30583937 | 2-amino(2, 3, 3, 3-(2)H4)propanoic acid | DL-Alanine-2, 3, 3, 3-d4 | D98466 | MS-22724 | HY-W244382 | (2, 3, 3,

Specifications & Purity

≥98 atom% D, ≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98 atom% D, ≥98%

Names and Identifiers

• Pubchem Sid: 488199191
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488199191
• Canonical Smiles: CC(C(=O)O)N
• IUPAC Name: 2-amino-2,3,3,3-tetradeuteriopropanoic acid
• InChIKey: QNAYBMKLOCPYGJ-MZCSYVLQSA-N
• INCHI: 1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/i1D3,2D
• Isomeric SMILES: [2H]C([2H])([2H])C([2H])(C(=O)O)N
• Molecular Weight: 93.12
• Reaxy-Rn: 635807
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=635807&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 Alanine 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 - Alpha amino acids and derivatives
• Direct Parent: Alanine and derivatives
• Alternative Parents: Alpha amino acids Amino acids Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alanine or derivatives - Alpha-amino acid - Amino acid - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxygen compound - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Primary aliphatic amine - Carbonyl group - Amine - Organopnictogen compound - Organic oxide - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as alanine and derivatives. These are compounds containing alanine or a derivative thereof resulting from reaction of alanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• 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: Hygroscopic
• Melt Point(°C): 289 °C (dec.) (lit.)
• Molecular Weight: 93.120 g/mol
• XLogP3: -3.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 93.0728 Da
• Monoisotopic Mass: 93.0728 Da
• Topological Polar Surface Area: 63.300 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 61.800
• Isotope Atom Count: 4
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1