1-Boc-4-(5-nitro-2-pyridyl)piperazine - ≥97% , CAS No.193902-78-2

CAS: 193902-78-2 Cat. No.: B168263 Molecular Weight: 308.33 EC Number: 847-868-4

GRADE & PURITY ≥97%

Synonyms

YSZC2054 | DS-2660 | SCHEMBL594287 | 1-Boc-4-(5-nitro-2-pyridyl)piperazine, 97% | J-012555 | MFCD07369779 | 1-(terbutyloxycarbonyl)-4-(5-nitro-piridin-2-yl)-piperazine | AKOS005106668 | AKOS034830282 | A880232 | WWFJYZONBJARJT-UHFFFAOYSA-N | 1-Piperazinec

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

YSZC2054 | DS-2660 | SCHEMBL594287 | 1-Boc-4-(5-nitro-2-pyridyl)piperazine, 97% | J-012555 | MFCD07369779 | 1-(terbutyloxycarbonyl)-4-(5-nitro-piridin-2-yl)-piperazine | AKOS005106668 | AKOS034830282 | A880232 | WWFJYZONBJARJT-UHFFFAOYSA-N | 1-Piperazinec

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504768301
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504768301
• Canonical Smiles: CC(C)(C)OC(=O)N1CCN(CC1)C2=NC=C(C=C2)[N+](=O)[O-]
• IUPAC Name: tert-butyl 4-(5-nitropyridin-2-yl)piperazine-1-carboxylate
• InChIKey: WWFJYZONBJARJT-UHFFFAOYSA-N
• INCHI: 1S/C14H20N4O4/c1-14(2,3)22-13(19)17-8-6-16(7-9-17)12-5-4-11(10-15-12)18(20)21/h4-5,10H,6-9H2,1-3H3
• Isomeric SMILES: CC(C)(C)OC(=O)N1CCN(CC1)C2=NC=C(C=C2)[N+](=O)[O-]
• WGK Germany: 3
• UN Number: 2811
• Packing Group: III
• Molecular Weight: 308.33
• Reaxy-Rn: 12102471
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=12102471&ln=

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 Piperazine carboxylic acids Dialkylarylamines Nitroaromatic compounds Aminopyridines and derivatives Imidolactams Heteroaromatic compounds Carbamate esters Organic carbonic acids and derivatives Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridinylpiperazine - N-arylpiperazine - Piperazine-1-carboxylic acid - Nitroaromatic compound - Dialkylarylamine - Aminopyridine - Pyridine - Imidolactam - Heteroaromatic compound - Carbamic acid ester - C-nitro compound - Carbonic acid derivative - Organic nitro compound - Organic oxoazanium - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxygen compound - Organopnictogen 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

• Sensitivity: Heat sensitive；Moisture sensitive
• Melt Point(°C): 168-172 °C
• Molecular Weight: 308.330 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 308.148 Da
• Monoisotopic Mass: 308.148 Da
• Topological Polar Surface Area: 91.500 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 410.000
• 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