2-chloro-1-(10H-phenothiazin-10-yl)propan-1-one - ≥95% , CAS No.38076-63-0

CAS: 38076-63-0 Cat. No.: C1066031 Peso molecular: 289.79 Número EC: 993-539-4 PubChem CID: 352185

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC(C(=O)N1C2=CC=CC=C2SC3=CC=CC=C31)Cl
• IUPAC Name: 2-chloro-1-phenothiazin-10-ylpropan-1-one
• InChIKey: NFDHJLPQTVVBOU-UHFFFAOYSA-N
• INCHI: 1S/C15H12ClNOS/c1-10(16)15(18)17-11-6-2-4-8-13(11)19-14-9-5-3-7-12(14)17/h2-10H,1H3
• Isómeros SMILES: CC(C(=O)N1C2=CC=CC=C2SC3=CC=CC=C31)Cl
• PubChem CID: 352185
• Peso molecular: 289.79

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzothiazines
• Subclass: Phenothiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenothiazines
• Alternative Parents: Diarylthioethers Benzenoids 1,4-thiazines Tertiary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenothiazine - Diarylthioether - Aryl thioether - Para-thiazine - Benzenoid - Tertiary carboxylic acid amide - Carboxamide group - Thioether - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Carbonyl group - Alkyl halide - Alkyl chloride - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 289.800 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 289.033 Da
• Monoisotopic Mass: 289.033 Da
• Topological Polar Surface Area: 45.600 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 329.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1