1,3-Diethyl 2-{[(pyridin-3-yl)amino]methylidene}propanedioate - ≥96% , CAS No.14029-71-1

CAS: 14029-71-1 Cat. No.: D181426 Molecular Weight: 264.3 EC Number: 696-166-2

GRADE & PURITY ≥96%

Synonyms

14029-71-1|Diethyl 2-((pyridin-3-ylamino)methylene)malonate|1,3-diethyl 2-{[(pyridin-3-yl)amino]methylidene}propanedioate|diethyl 2-[(pyridin-3-ylamino)methylidene]propanedioate|1,3-Diethyl 2-{[(pyridin-3-yl)amino]-methylidene}propanedioate|MFCD00487270|d

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

14029-71-1 | Diethyl 2-((pyridin-3-ylamino)methylene)malonate | 1, 3-diethyl 2-{[(pyridin-3-yl)amino]methylidene}propanedioate | diethyl 2-[(pyridin-3-ylamino)methylidene]propanedioate | 1, 3-Diethyl 2-{[(pyridin-3-yl)amino]-methylidene}propanedioate | MFCD00487270 | d

Specifications & Purity

≥96%

Storage

Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C(=CNC1=CN=CC=C1)C(=O)OCC
• IUPAC Name: diethyl 2-[(pyridin-3-ylamino)methylidene]propanedioate
• InChIKey: GFMRKZNYVTWEIY-UHFFFAOYSA-N
• INCHI: 1S/C13H16N2O4/c1-3-18-12(16)11(13(17)19-4-2)9-15-10-6-5-7-14-8-10/h5-9,15H,3-4H2,1-2H3
• Isomeric SMILES: CCOC(=O)C(=CNC1=CN=CC=C1)C(=O)OCC
• Molecular Weight: 264.3
• Reaxy-Rn: 251711
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=251711&ln=

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: Secondary alkylarylamines Dicarboxylic acids and derivatives Vinylogous amides Heteroaromatic compounds Enoate esters Amino acids and derivatives Enamines Azacyclic compounds Allylamines Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aminopyridine - Secondary aliphatic/aromatic amine - Dicarboxylic acid or derivatives - Enoate ester - Heteroaromatic compound - Alpha,beta-unsaturated carboxylic ester - Vinylogous amide - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Enamine - Allylamine - Secondary amine - Azacycle - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Amine - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Carbonyl group - 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: 264.280 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 264.111 Da
• Monoisotopic Mass: 264.111 Da
• Topological Polar Surface Area: 77.500 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 322.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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