S(-)-WIN 55,212-3 mesylate salt - ≥98% , CAS No.131543-25-4

CAS: 131543-25-4 Cat. No.: S988961 Molecular Weight: 522.600

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=C(C2=C3N1[C@H](COC3=CC=C2)CN4CCOCC4)C(=O)C5=CC=CC6=CC=CC=C65.CS(=O)(=O)O
• IUPAC Name: methanesulfonic acid;[(11S)-2-methyl-11-(morpholin-4-ylmethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-naphthalen-1-ylmethanone
• InChIKey: FSGCSTPOPBJYSX-BDQAORGHSA-N
• INCHI: 1S/C27H26N2O3.CH4O3S/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28;1-5(2,3)4/h2-11,20H,12-17H2,1H3;1H3,(H,2,3,4)/t20-;/m0./s1
• Molecular Weight: 522.600

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Naphthoylindoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Naphthoylindoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthoylindoles
• Alternative Parents: Benzoylindoles Naphthalenecarboxylic acids and derivatives Indolecarboxylic acids and derivatives Benzoxazines Indoles Aryl ketones Alkyl aryl ethers Substituted pyrroles Morpholines Organosulfonic acids Methanesulfonates Alkanesulfonic acids Sulfonyls Heteroaromatic compounds Vinylogous amides Trialkylamines Dialkyl ethers Azacyclic compounds Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Naphthoylindole - Benzoylindole - 1-naphthalenecarboxylic acid or derivatives - Indolecarboxylic acid derivative - Benzoxazine - Naphthalene - Indole - Aryl ketone - Alkyl aryl ether - Morpholine - Benzenoid - Oxazinane - Substituted pyrrole - Heteroaromatic compound - Methanesulfonate - Vinylogous amide - Alkanesulfonic acid - Pyrrole - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Ketone - Tertiary aliphatic amine - Tertiary amine - Azacycle - Oxacycle - Dialkyl ether - Ether - Organonitrogen compound - Organic oxygen compound - Amine - Organooxygen compound - Organosulfur compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthoylindoles. These are polycyclic compounds containing an indole moiety that is N-linked to the carboxamide group attached to naphthalene.
• 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: 522.600 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 522.182 Da
• Monoisotopic Mass: 522.182 Da
• Topological Polar Surface Area: 106.000 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 772.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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: 2

XLogP3