Phox-i2 - ≥99% , CAS No.353495-22-4

CAS: 353495-22-4 Cat. No.: P1345989 Molecular Weight: 337.33 EC Number: 806-234-7 PubChem CID: 2848599

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Purity

≥99%

Names and Identifiers

• Canonical Smiles: C1C=CC2C1C(NC3=C2C=C(C=C3)[N+](=O)[O-])C4=CC(=CC=C4)[N+](=O)[O-]
• IUPAC Name: 8-nitro-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• InChIKey: PADQUVZDTGNTLH-UHFFFAOYSA-N
• INCHI: 1S/C18H15N3O4/c22-20(23)12-4-1-3-11(9-12)18-15-6-2-5-14(15)16-10-13(21(24)25)7-8-17(16)19-18/h1-5,7-10,14-15,18-19H,6H2
• Isomeric SMILES: C1C=CC2C1C(NC3=C2C=C(C=C3)[N+](=O)[O-])C4=CC(=CC=C4)[N+](=O)[O-]
• WGK Germany: 3
• PubChem CID: 2848599
• Molecular Weight: 337.33

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass Phenylquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Phenylquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylquinolines
• Alternative Parents: Nitroquinolines and derivatives Hydroquinolines Nitrobenzenes Nitroaromatic compounds Secondary alkylarylamines Aralkylamines Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylquinoline - Nitroquinoline - Tetrahydroquinoline - Nitrobenzene - Nitroaromatic compound - Secondary aliphatic/aromatic amine - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Organic nitro compound - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Azacycle - Secondary amine - Organic oxoazanium - Organic zwitterion - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl 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: 337.300 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 337.106 Da
• Monoisotopic Mass: 337.106 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 570.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 3
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1