Pyridinoline - ≥99% , CAS No.63800-01-1

CAS: 63800-01-1 Cat. No.: P949803 Molecular Weight: 428.44 PubChem CID: 105068

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥99%

Names and Identifiers

• Canonical Smiles: C1=C(C(=C(C=[N+]1CC(CCC(C(=O)[O-])N)O)O)CC(C(=O)O)N)CCC(C(=O)O)N
• IUPAC Name: (2S,5R)-2-amino-6-[4-[(2S)-2-amino-2-carboxyethyl]-3-[(3S)-3-amino-3-carboxypropyl]-5-hydroxypyridin-1-ium-1-yl]-5-hydroxyhexanoate
• InChIKey: LCYXYLLJXMAEMT-SAXRGWBVSA-N
• INCHI: 1S/C18H28N4O8/c19-12(16(25)26)3-1-9-6-22(7-10(23)2-4-13(20)17(27)28)8-15(24)11(9)5-14(21)18(29)30/h6,8,10,12-14,23H,1-5,7,19-21H2,(H3-,24,25,26,27,28,29,30)/t10-,12+,13+,14+/m1/s1
• Isomeric SMILES: C1=C(C(=C(C=[N+]1C[C@@H](CC[C@@H](C(=O)[O-])N)O)O)C[C@@H](C(=O)O)N)CC[C@@H](C(=O)O)N
• PubChem CID: 105068
• Molecular Weight: 428.44

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class 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
• Class: 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: Tricarboxylic acids and derivatives Aralkylamines Hydroxypyridines Pyridinium derivatives Heteroaromatic compounds Amino acids Secondary alcohols Carboxylic acid salts Carboxylic acids Azacyclic compounds Organic zwitterions Hydrocarbon derivatives Organopnictogen compounds Carbonyl compounds Monoalkylamines Organic oxides Organic salts
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: L-alpha-amino acid - Tricarboxylic acid or derivatives - Hydroxypyridine - Aralkylamine - Pyridine - Pyridinium - Heteroaromatic compound - Carboxylic acid salt - Amino acid - Secondary alcohol - Carboxylic acid - Azacycle - Organoheterocyclic compound - Alcohol - Organic zwitterion - Organic salt - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - 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: 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

Chemical and Physical Properties

• Molecular Weight: 428.400 g/mol
• XLogP3: -8.600
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 12
• Exact Mass: 428.191 Da
• Monoisotopic Mass: 428.191 Da
• Topological Polar Surface Area: 237.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 587.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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