ST4120255 - ≥97% , CAS No.61963-63-1

CAS: 61963-63-1 Cat. No.: S966544 Molecular Weight: 273.240

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1COC2=C(O1)C=CC(=C2)NC3=C(C=CC=N3)[N+](=O)[O-]
• IUPAC Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-nitropyridin-2-amine
• InChIKey: SMFQAJXEVUECMY-UHFFFAOYSA-N
• INCHI: 1S/C13H11N3O4/c17-16(18)10-2-1-5-14-13(10)15-9-3-4-11-12(8-9)20-7-6-19-11/h1-5,8H,6-7H2,(H,14,15)
• Molecular Weight: 273.240

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzodioxanes
      • Subclass Benzo-1,4-dioxanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzodioxanes
• Subclass: Benzo-1,4-dioxanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzo-1,4-dioxanes
• Alternative Parents: Nitroaromatic compounds Alkyl aryl ethers Aminopyridines and derivatives Para dioxins Benzenoids Imidolactams Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Azacyclic compounds Organic oxoazanium compounds Hydrocarbon derivatives Organic oxides Organic salts Organic zwitterions Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzo-1,4-dioxane - Nitroaromatic compound - Alkyl aryl ether - Aminopyridine - Para-dioxin - Pyridine - Benzenoid - Imidolactam - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Ether - Organic oxoazanium - Oxacycle - Azacycle - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic zwitterion - Organopnictogen compound - Organic nitrogen compound - Organic oxide - Organic oxygen compound - Organic salt - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzo-1,4-dioxanes. These are heterocyclic compounds containing a benzene ring fused to a 1,4-dioxane 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: 273.240 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 273.075 Da
• Monoisotopic Mass: 273.075 Da
• Topological Polar Surface Area: 89.200 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 349.000
• 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