Sdz nvi-085 , CAS No.104195-17-7

CAS: 104195-17-7 Cat. No.: S990249 Peso molecular: 279.400

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Tipo de acción

AGONIST

Nombres e identificadores

• Sonrisas canónicas: CN1CCO[C@H]2[C@H]1CC3=C(C=CC(=C3C2)SC)OC
• IUPAC Name: (4aR,10aR)-6-methoxy-4-methyl-9-methylsulfanyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazine
• InChIKey: SLMAGYSTRWJTMF-TZMCWYRMSA-N
• INCHI: 1S/C15H21NO2S/c1-16-6-7-18-14-9-11-10(8-12(14)16)13(17-2)4-5-15(11)19-3/h4-5,12,14H,6-9H2,1-3H3/t12-,14-/m1/s1
• Peso molecular: 279.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Tetralins

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Tetralins
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetralins
• Alternative Parents: Thiophenol ethers Anisoles Aralkylamines Alkylarylthioethers Alkyl aryl ethers Morpholines Trialkylamines Sulfenyl compounds Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tetralin - Aryl thioether - Anisole - Thiophenol ether - Alkyl aryl ether - Alkylarylthioether - Aralkylamine - Morpholine - Oxazinane - Tertiary amine - Tertiary aliphatic amine - Azacycle - Organoheterocyclic compound - Dialkyl ether - Ether - Oxacycle - Thioether - Sulfenyl compound - Organooxygen compound - Organonitrogen compound - Organosulfur compound - Amine - Organic oxygen compound - Organopnictogen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane.
• 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

Propiedades químicas y físicas

• Peso molecular: 279.400 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 279.129 Da
• Monoisotopic Mass: 279.129 Da
• Topological Polar Surface Area: 47.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 315.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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