1-((5-(2-Nitrophenyl)thiophen-2-yl)methyl)piperazine - ≥95% , CAS No.1050910-03-6

CAS: 1050910-03-6 Cat. No.: N936986 Molecular Weight: 303.37 EC Number: 102-600-9 PubChem CID: 28819316

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CN(CCN1)CC2=CC=C(S2)C3=CC=CC=C3[N+](=O)[O-]
• IUPAC Name: 1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperazine
• InChIKey: KYIVPMPGFGHZHK-UHFFFAOYSA-N
• INCHI: 1S/C15H17N3O2S/c19-18(20)14-4-2-1-3-13(14)15-6-5-12(21-15)11-17-9-7-16-8-10-17/h1-6,16H,7-11H2
• PubChem CID: 28819316
• Molecular Weight: 303.37

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Nitroaromatic compounds N-alkylpiperazines Aralkylamines 2,5-disubstituted thiophenes Heteroaromatic compounds Trialkylamines Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Dialkylamines Azacyclic compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - N-alkylpiperazine - 2,5-disubstituted thiophene - Aralkylamine - 1,4-diazinane - Piperazine - Thiophene - Heteroaromatic compound - Tertiary amine - C-nitro compound - Tertiary aliphatic amine - Organic nitro compound - Organoheterocyclic compound - Organic oxoazanium - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Secondary aliphatic amine - Secondary amine - Azacycle - Amine - Organic nitrogen compound - Organonitrogen compound - Organic salt - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic cation - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
• 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: 303.400 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 303.104 Da
• Monoisotopic Mass: 303.104 Da
• Topological Polar Surface Area: 89.300 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 357.000
• 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