alpha-Methyl-4-thiomorpholineacetic acid - ≥98% , CAS No.6007-57-4

CAS: 6007-57-4 Cat. No.: A992972 Summenformel: C₇H₁₃NO₂S Molekulargewicht: 175.250 EG-Nummer: 989-360-6

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Reinheit

≥98%

Namen und Kennungen

• Kanonisches Lächeln: CC(C(=O)O)N1CCSCC1
• IUPAC Name: 2-thiomorpholin-4-ylpropanoic acid
• InChIKey: BSIGZMZFMCERQC-UHFFFAOYSA-N
• INCHI: 1S/C7H13NO2S/c1-6(7(9)10)8-2-4-11-5-3-8/h6H,2-5H2,1H3,(H,9,10)
• Molekulargewicht: 175.250

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Klasse Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Ebene5 Amino acids and derivatives
          • Ebene6 Alpha amino acids and derivatives
            • Ebene7 Alanine and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Klasse: 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 Thiomorpholines Trialkylamines Amino acids Monocarboxylic acids and derivatives Dialkylthioethers Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Alanine or derivatives - Alpha-amino acid - 1,4-thiazinane - Tertiary amine - Amino acid - Tertiary aliphatic amine - Carboxylic acid - Monocarboxylic acid or derivatives - Thioether - Dialkylthioether - Organoheterocyclic compound - Azacycle - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Amine - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organic nitrogen compound - Aliphatic heteromonocyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 175.250 g/mol
• XLogP3: -1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 175.067 Da
• Monoisotopic Mass: 175.067 Da
• Topological Polar Surface Area: 65.800 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 145.000
• Isotope Atom Count: 0
• 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