2-Morpholinobutanoic acid - ≥95% , CAS No.87439-09-6

CAS: 87439-09-6 Cat. No.: M692075 分子式: C₈H₁₅NO₃ 分子量: 173.21 PubChem CID: 13022017

GRADE & PURITY ≥95%

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

仕様と純度

≥95%

保管条件

Room temperature,Desiccated

入荷

Normal

純度

≥95%

名前と識別子

• カノニカル・スマイル: CCC(C(=O)O)N1CCOCC1
• IUPAC Name: 2-morpholin-4-ylbutanoic acid
• InChIKey: WMDSBNWXSJDRMD-UHFFFAOYSA-N
• INCHI: 1S/C8H15NO3/c1-2-7(8(10)11)9-3-5-12-6-4-9/h7H,2-6H2,1H3,(H,10,11)
• 異性体SMILES: CCC(C(=O)O)N1CCOCC1
• PubChem CID: 13022017
• 分子量: 173.21

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: Heterocyclic fatty acids Morpholines 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 - Heterocyclic fatty acid - Morpholine - Oxazinane - Fatty acyl - Fatty acid - Amino acid - Tertiary amine - Tertiary aliphatic amine - Carboxylic acid - Dialkyl ether - Ether - Monocarboxylic acid or derivatives - Oxacycle - Azacycle - Organoheterocyclic compound - Carbonyl group - Organic oxygen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - 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: 173.210 g/mol
• XLogP3: -1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 173.105 Da
• Monoisotopic Mass: 173.105 Da
• Topological Polar Surface Area: 49.800 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 154.000
• 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