Ritolukast - ≥99% , CAS No.111974-60-8

CAS: 111974-60-8 Cat. No.: R1019075 PubChem CID: 60539

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.

Purity

≥99%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C=CC(=N2)COC3=CC=CC(=C3)NS(=O)(=O)C(F)(F)F
• IUPAC Name: 1,1,1-trifluoro-N-[3-(quinolin-2-ylmethoxy)phenyl]methanesulfonamide
• InChIKey: GOHUJGMYCZDYDF-UHFFFAOYSA-N
• INCHI: 1S/C17H13F3N2O3S/c18-17(19,20)26(23,24)22-13-5-3-6-15(10-13)25-11-14-9-8-12-4-1-2-7-16(12)21-14/h1-10,22H,11H2
• Isomeric SMILES: C1=CC=C2C(=C1)C=CC(=N2)COC3=CC=CC(=C3)NS(=O)(=O)C(F)(F)F
• Alternate CAS: 111974-60-8
• PubChem CID: 60539
• MeSH Entry Terms: 1,1,1-trifluoro-N-(3-(2-quinolinylmethoxy)phenyl)methane sulfonamide;Wy 48252;Wy-48,252;Wy-48252

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinolines and derivatives
• Alternative Parents: Sulfanilides Phenoxy compounds Phenol ethers Alkyl aryl ethers Pyridines and derivatives Organosulfonamides Organic sulfonamides Aminosulfonyl compounds Heteroaromatic compounds Trihalomethanes Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Alkyl fluorides Organofluorides Organonitrogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Sulfanilide - Quinoline - Phenoxy compound - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Organic sulfonic acid amide - Organosulfonic acid amide - Benzenoid - Pyridine - Organosulfonic acid or derivatives - Aminosulfonyl compound - Sulfonyl - Heteroaromatic compound - Organic sulfonic acid or derivatives - Trihalomethane - Azacycle - Ether - Organic nitrogen compound - Hydrocarbon derivative - Halomethane - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organopnictogen compound - Organic oxygen compound - Alkyl halide - Alkyl fluoride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinolines and derivatives. These are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene.
• 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: 382.400 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 382.06 Da
• Monoisotopic Mass: 382.06 Da
• Topological Polar Surface Area: 76.700 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 565.000
• 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