(E)-Methyl 3-(2-amino-5-fluoropyridin-3-YL)-acrylate - ≥95% , CAS No.1228670-23-2

CAS: 1228670-23-2 Cat. No.: E1309158 Molecular Weight: 196.18 PubChem CID: 49761566

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC(=O)C=CC1=C(N=CC(=C1)F)N
• IUPAC Name: methyl (E)-3-(2-amino-5-fluoropyridin-3-yl)prop-2-enoate
• InChIKey: SJUASNHFMOMHPW-NSCUHMNNSA-N
• INCHI: 1S/C9H9FN2O2/c1-14-8(13)3-2-6-4-7(10)5-12-9(6)11/h2-5H,1H3,(H2,11,12)/b3-2+
• Isomeric SMILES: COC(=O)/C=C/C1=C(N=CC(=C1)F)N
• PubChem CID: 49761566
• Molecular Weight: 196.18

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Aminopyridines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Aminopyridines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Aminopyridines and derivatives
• Alternative Parents: Fatty acid esters Imidolactams Aryl fluorides Methyl esters Heteroaromatic compounds Enoate esters Amino acids and derivatives Monocarboxylic acids and derivatives Azacyclic compounds Primary amines Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aminopyridine - Fatty acid ester - Aryl fluoride - Aryl halide - Fatty acyl - Imidolactam - Heteroaromatic compound - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Methyl ester - Amino acid or derivatives - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Amine - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Primary amine - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aminopyridines and derivatives. These are organic heterocyclic compounds containing an amino group attached to a pyridine ring.
• 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: 196.180 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 196.065 Da
• Monoisotopic Mass: 196.065 Da
• Topological Polar Surface Area: 65.200 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 233.000
• 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