Ethyl 2-(4-Methylpiperazin-1-yl)nicotinate - ≥97% , CAS No.1185291-69-3

CAS: 1185291-69-3 Cat. No.: E1290826 Molecular Weight: 249.32 PubChem CID: 53256671

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=C(N=CC=C1)N2CCN(CC2)C
• IUPAC Name: ethyl 2-(4-methylpiperazin-1-yl)pyridine-3-carboxylate
• InChIKey: VAXZDDFALXBOLA-UHFFFAOYSA-N
• INCHI: 1S/C13H19N3O2/c1-3-18-13(17)11-5-4-6-14-12(11)16-9-7-15(2)8-10-16/h4-6H,3,7-10H2,1-2H3
• Isomeric SMILES: CCOC(=O)C1=C(N=CC=C1)N2CCN(CC2)C
• PubChem CID: 53256671
• Molecular Weight: 249.32

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinylpiperazines
• Alternative Parents: N-arylpiperazines Pyridinecarboxylic acids Dialkylarylamines N-methylpiperazines Aminopyridines and derivatives Imidolactams Vinylogous amides Heteroaromatic compounds Amino acids and derivatives Carboxylic acid esters Trialkylamines Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridinylpiperazine - N-arylpiperazine - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Dialkylarylamine - Aminopyridine - N-methylpiperazine - N-alkylpiperazine - Pyridine - Imidolactam - Heteroaromatic compound - Vinylogous amide - Amino acid or derivatives - Carboxylic acid ester - Tertiary amine - Tertiary aliphatic amine - Carboxylic acid derivative - Azacycle - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Amine - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridinylpiperazines. These are compounds containing a pyridinylpiperazine skeleton, which consists of a pyridine linked (not fused) to a piperazine by a bond by a single bond that is not part of a 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: 249.310 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 249.148 Da
• Monoisotopic Mass: 249.148 Da
• Topological Polar Surface Area: 45.700 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 277.000
• 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