Arylquin 1 , CAS No.1630743-73-5

CAS: 1630743-73-5 Cat. No.: A987556 Molecular Weight: 281.33 PubChem CID: 77014275

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

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.

Names and Identifiers

• Canonical Smiles: CN(C)C1=CC2=NC(=C(C=C2C=C1)C3=CC=CC=C3F)N
• IUPAC Name: 3-(2-fluorophenyl)-7-N,7-N-dimethylquinoline-2,7-diamine
• InChIKey: RHAQINSYYSNKKI-UHFFFAOYSA-N
• INCHI: 1S/C17H16FN3/c1-21(2)12-8-7-11-9-14(17(19)20-16(11)10-12)13-5-3-4-6-15(13)18/h3-10H,1-2H3,(H2,19,20)
• Isomeric SMILES: CN(C)C1=CC2=NC(=C(C=C2C=C1)C3=CC=CC=C3F)N
• PubChem CID: 77014275
• Molecular Weight: 281.33

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: Phenylpyridines Aminoquinolines and derivatives Dialkylarylamines Fluorobenzenes Aminopyridines and derivatives Imidolactams Aryl fluorides Heteroaromatic compounds Azacyclic compounds Primary amines Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylquinoline - 3-phenylpyridine - Aminoquinoline - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Aminopyridine - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Imidolactam - Benzenoid - Pyridine - Heteroaromatic compound - Tertiary amine - Azacycle - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organonitrogen compound - Amine - Primary amine - Organic nitrogen compound - 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: 281.330 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 281.133 Da
• Monoisotopic Mass: 281.133 Da
• Topological Polar Surface Area: 42.200 Ų
• Heavy Atom Count: 21
• 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