4-Ethylmorpholine-3-carboxylic acid - ≥98% , CAS No.1427498-28-9

CAS: 1427498-28-9 Cat. No.: E993527 分子式: C₇H₁₃NO₃ 分子量: 159.180

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

仕様と純度

≥98%

保管条件

Room temperature

純度

≥98%

名前と識別子

• カノニカル・スマイル: CCN1CCOCC1C(=O)O
• IUPAC Name: 4-ethylmorpholine-3-carboxylic acid
• InChIKey: UIZGNXXVSZWKIJ-UHFFFAOYSA-N
• INCHI: 1S/C7H13NO3/c1-2-8-3-4-11-5-6(8)7(9)10/h6H,2-5H2,1H3,(H,9,10)
• 分子量: 159.180

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 分類 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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 分類: 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 acids
• Alternative Parents: Morpholine carboxylic acids Trialkylamines Amino acids Oxacyclic compounds Monocarboxylic acids and derivatives Dialkyl ethers Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Alpha-amino acid - Morpholine-3-carboxylic acid - Morpholine-3-carboxylic acid or derivatives - Morpholine - Oxazinane - Amino acid - Tertiary amine - Tertiary aliphatic amine - Carboxylic acid - Dialkyl ether - Ether - Monocarboxylic acid or derivatives - Oxacycle - Azacycle - Organoheterocyclic compound - Organic oxygen compound - Carbonyl group - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Amine - Aliphatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
• 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

化学的性質と物理的性質

• 分子量: 159.180 g/mol
• XLogP3: -2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 159.09 Da
• Monoisotopic Mass: 159.09 Da
• Topological Polar Surface Area: 49.800 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 149.000
• 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