1-Methyl-4-(6-nitropyridin-3-yl)piperazine - ≥95% , CAS No.657410-79-2

CAS: 657410-79-2 Cat. No.: M733159 Molecular Weight: 222.24 PubChem CID: 51711484

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CN1CCN(CC1)C2=CN=C(C=C2)[N+](=O)[O-]
• IUPAC Name: 1-methyl-4-(6-nitropyridin-3-yl)piperazine
• InChIKey: YVQVMPXTKXNMIV-UHFFFAOYSA-N
• INCHI: 1S/C10H14N4O2/c1-12-4-6-13(7-5-12)9-2-3-10(11-8-9)14(15)16/h2-3,8H,4-7H2,1H3
• Isomeric SMILES: CN1CCN(CC1)C2=CN=C(C=C2)[N+](=O)[O-]
• PubChem CID: 51711484
• Molecular Weight: 222.24

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 Nitroaromatic compounds Dialkylarylamines N-methylpiperazines Aminopyridines and derivatives Imidolactams Heteroaromatic compounds Trialkylamines Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridinylpiperazine - N-arylpiperazine - Nitroaromatic compound - Dialkylarylamine - Aminopyridine - N-methylpiperazine - N-alkylpiperazine - Pyridine - Imidolactam - Heteroaromatic compound - C-nitro compound - Tertiary amine - Organic nitro compound - Tertiary aliphatic amine - Organic oxoazanium - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organic salt - Organic oxygen compound - Amine - Organic cation - 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: 222.240 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 222.112 Da
• Monoisotopic Mass: 222.112 Da
• Topological Polar Surface Area: 65.200 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 248.000
• 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