3,7-Dimethoxyphenothiazine , CAS No.1730-43-4

CAS: 1730-43-4 Cat. No.: D668337 Summenformel: C₁₄H₁₃NO₂S Molekulargewicht: 259.329

Synonyms

3,7-Dimethoxyphenothiazine | 3,7-Dimethoxy-10H-phenothiazine | 10H-Phenothiazine, 3,7-dimethoxy- | 3,7-dimethoxy-phenothiazine | Oprea1_773697 | DTXSID70347414 | 3,7-Dimethoxy-10H-phenothiazine # | BDBM50389292 | EN300-23811747 | Z56754477

Storage

Room temperature

Specifications

Synonyme

3,7-Dimethoxyphenothiazine | 3,7-Dimethoxy-10H-phenothiazine | 10H-Phenothiazine, 3,7-dimethoxy- | 3,7-dimethoxy-phenothiazine | Oprea1_773697 | DTXSID70347414 | 3,7-Dimethoxy-10H-phenothiazine # | BDBM50389292 | EN300-23811747 | Z56754477

Storage

Room temperature

Produkteigenschaften

ALogP

3.6

Namen und Kennungen

Kanonisches Lächeln

COC1=CC2=C(C=C1)NC3=C(S2)C=C(C=C3)OC

IUPAC Name

3,7-dimethoxy-10H-phenothiazine

InChIKey

OZYCUQNWECHWDU-UHFFFAOYSA-N

INCHI

1S/C14H13NO2S/c1-16-9-3-5-11-13(7-9)18-14-8-10(17-2)4-6-12(14)15-11/h3-8,15H,1-2H3

Isomere SMILES

COC1=CC2=C(C=C1)NC3=C(S2)C=C(C=C3)OC

Molekulargewicht

259.329

Reaxy-Rn

241054

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=241054&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Benzothiazines
      • Subclass Phenothiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Benzothiazines
• Subclass: Phenothiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenothiazines
• Alternative Parents: Diarylthioethers Anisoles Alkyl aryl ethers 1,4-thiazines Secondary amines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenothiazine - Diarylthioether - Aryl thioether - Anisole - Alkyl aryl ether - Para-thiazine - Benzenoid - Ether - Secondary amine - Thioether - Azacycle - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Amine - Organopnictogen compound - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as phenothiazines. These are polycyclic aromatic compounds containing a phenothiazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a para-thiazine ring.
• 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

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Molekulargewicht: 259.329 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 259.067 Da
• Monoisotopic Mass: 259.067 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 263.000
• 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