nifurprazine - Moligand™ , CAS No.1614-20-6

CAS: 1614-20-6 Cat. No.: N612296 PubChem CID: 6436113

GRADE & PURITY Moligand™

Synonyms

3-Amino-6-(2-(5-nitro-2-furyl)vinyl)pyridazine | CHEBI:134945 | 72ZUT1JIEB | Nifurprazine | NIFURPRAZINE [MI] | (E)-6-(3-(5-Nitro-2-furyl)vinyl)-3-pyridazinylamin | 6-(2-(5-Nitrofuran-2-yl)vinyl)pyridazin-3-amine | 6-[(1E)-2-(5-nitrofuran-2-yl)ethenyl]pyr

Storage

Room temperature

Specifications

Synonyms

3-Amino-6-(2-(5-nitro-2-furyl)vinyl)pyridazine | CHEBI:134945 | 72ZUT1JIEB | Nifurprazine | NIFURPRAZINE [MI] | (E)-6-(3-(5-Nitro-2-furyl)vinyl)-3-pyridazinylamin | 6-(2-(5-Nitrofuran-2-yl)vinyl)pyridazin-3-amine | 6-[(1E)-2-(5-nitrofuran-2-yl)ethenyl]pyr

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Names and Identifiers

• Canonical Smiles: Nc1ccc(nn1)/C=C/c1ccc(o1)[N+](=O)[O-]
• IUPAC Name: 6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]pyridazin-3-amine
• InChIKey: XDWLRMBWIWKFNC-HNQUOIGGSA-N
• INCHI: 1S/C10H8N4O3/c11-9-5-2-7(12-13-9)1-3-8-4-6-10(17-8)14(15)16/h1-6H,(H2,11,13)/b3-1+
• Isomeric SMILES: C1=CC(=NN=C1/C=C/C2=CC=C(O2)[N+](=O)[O-])N
• PubChem CID: 6436113

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Furans
      • Subclass Nitrofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Furans
• Subclass: Nitrofurans
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrofurans
• Alternative Parents: Nitroaromatic compounds Aminopyridazines Imidolactams Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Azacyclic compounds Primary amines Organopnictogen compounds Organooxygen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitroaromatic compound - 2-nitrofuran - Aminopyridazine - Pyridazine - Imidolactam - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Oxacycle - Azacycle - Organic zwitterion - Organic oxide - Primary amine - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organopnictogen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrofurans. These are compounds containing a furan ring which bears 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: 232.200 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 232.06 Da
• Monoisotopic Mass: 232.06 Da
• Topological Polar Surface Area: 111.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 304.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1