(S)-6,6-Dimethyl-morpholine-3-carboxylic acid hydrochloride - ≥97% , CAS No.1313277-24-5

CAS: 1313277-24-5 Cat. No.: S1333042 Peso molecular: 195.64 PubChem CID: 53487570

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CC1(CNC(CO1)C(=O)O)C.Cl
• IUPAC Name: (3S)-6,6-dimethylmorpholine-3-carboxylic acid;hydrochloride
• InChIKey: JCLGQALHYUKMJK-JEDNCBNOSA-N
• INCHI: 1S/C7H13NO3.ClH/c1-7(2)4-8-5(3-11-7)6(9)10;/h5,8H,3-4H2,1-2H3,(H,9,10);1H/t5-;/m0./s1
• Isómeros SMILES: CC1(CN[C@@H](CO1)C(=O)O)C.Cl
• PubChem CID: 53487570
• Peso molecular: 195.64

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 acids
              • Level8 L-alpha-amino acids

• 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 - Alpha amino acids
• Direct Parent: L-alpha-amino acids
• Alternative Parents: Morpholine carboxylic acids Amino acids Oxacyclic compounds Monocarboxylic acids and derivatives Dialkylamines Dialkyl ethers Carboxylic acids Azacyclic compounds Organopnictogen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: L-alpha-amino acid - Morpholine-3-carboxylic acid - Morpholine-3-carboxylic acid or derivatives - Morpholine - Oxazinane - Amino acid - Carboxylic acid - Dialkyl ether - Secondary aliphatic amine - Ether - Monocarboxylic acid or derivatives - Secondary amine - Organoheterocyclic compound - Azacycle - Oxacycle - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Amine - Carbonyl group - Organic oxide - Hydrochloride - Hydrocarbon derivative - Organic nitrogen compound - Organopnictogen compound - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.
• 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

Propiedades químicas y físicas

• Peso molecular: 195.640 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 195.066 Da
• Monoisotopic Mass: 195.066 Da
• Topological Polar Surface Area: 58.600 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 167.000
• 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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