(Z)-4-oxo-4-((pyridin-3-ylmethyl)amino)but-2-enoic acid - ≥98% , CAS No.7252-23-5

CAS: 7252-23-5 Cat. No.: Z1231488 Molecular Weight: 206.2

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC(=CN=C1)CNC(=O)/C=C\C(=O)O
• IUPAC Name: (Z)-4-oxo-4-(pyridin-3-ylmethylamino)but-2-enoic acid
• InChIKey: TXGCHSXRGITSHI-ARJAWSKDSA-N
• INCHI: 1S/C10H10N2O3/c13-9(3-4-10(14)15)12-7-8-2-1-5-11-6-8/h1-6H,7H2,(H,12,13)(H,14,15)/b4-3-
• Molecular Weight: 206.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty amides

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty amides
• Intermediate Tree Nodes: Not available
• Direct Parent: N-acyl amines
• Alternative Parents: Pyridinium derivatives Heteroaromatic compounds Secondary carboxylic acid amides Carboxylic acid salts Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-acyl-amine - Pyridine - Pyridinium - Heteroaromatic compound - Carboxamide group - Carboxylic acid salt - Secondary carboxylic acid amide - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic zwitterion - Organic salt - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-acyl amines. These are compounds containing a fatty acid moiety linked to an amine group through an ester linkage.
• 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: 206.200 g/mol
• XLogP3: -0.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 206.069 Da
• Monoisotopic Mass: 206.069 Da
• Topological Polar Surface Area: 79.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 263.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1