Pyrraline - ≥98% , CAS No.74509-14-1

CAS: 74509-14-1 Cat. No.: P1045657 Formule: C₁₂H₁₈N₂O₄ Poids moléculaire: 254.28 PubChem CID: 122228

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature

Pureté

≥98%

Noms et identifiants

• Sourires canoniques: C1=C(N(C(=C1)C=O)CCCCC(C(=O)O)N)CO
• IUPAC Name: (2S)-2-amino-6-[2-formyl-5-(hydroxymethyl)pyrrol-1-yl]hexanoic acid
• InChIKey: VTYFITADLSVOAS-NSHDSACASA-N
• INCHI: 1S/C12H18N2O4/c13-11(12(17)18)3-1-2-6-14-9(7-15)4-5-10(14)8-16/h4-5,7,11,16H,1-3,6,8,13H2,(H,17,18)/t11-/m0/s1
• Isomères SMILES: C1=C(N(C(=C1)C=O)CCCC[C@@H](C(=O)O)N)CO
• CAS alternatif: 74509-14-1
• PubChem CID: 122228
• Termes d'entrée MeSH: 2-amino-6-(2-formyl-5-hydroxymethylpyrrol-1-yl)hexanoic acid;2-FHMPN;2-formyl-5-(hydroxymethyl)pyrrole-1-norleucine;pyrraline
• Poids moléculaire: 254.28

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe 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
• Classe: 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: Medium-chain fatty acids Amino fatty acids Aryl-aldehydes Heterocyclic fatty acids Hydroxy fatty acids Substituted pyrroles Heteroaromatic compounds Amino acids Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Organopnictogen compounds Primary alcohols Organic oxides Aromatic alcohols Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: L-alpha-amino acid - Medium-chain fatty acid - Amino fatty acid - Heterocyclic fatty acid - Hydroxy fatty acid - Aryl-aldehyde - Substituted pyrrole - Fatty acid - Fatty acyl - Heteroaromatic compound - Pyrrole - Amino acid - Azacycle - Organoheterocyclic compound - Carboxylic acid - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Alcohol - Primary amine - Primary alcohol - Organooxygen compound - Organonitrogen compound - Aromatic alcohol - Primary aliphatic amine - Organopnictogen compound - Organic oxygen compound - Organic oxide - Carbonyl group - Organic nitrogen compound - Aldehyde - Amine - Aromatic heteromonocyclic compound
• Description: 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: non-proteinogenic L-alpha-amino acid - L-lysine derivative - pyrroles

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

Propriétés chimiques et physiques

• Poids moléculaire: 254.280 g/mol
• XLogP3: -3.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 254.127 Da
• Monoisotopic Mass: 254.127 Da
• Topological Polar Surface Area: 106.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 285.000
• 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: 1