Thiopropazate hydrochloride - ≥95% , CAS No.146-28-1

CAS: 146-28-1 Cat. No.: T990036 Molecular Weight: 518.900 EC Number: EINECS205-666-8

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(=O)OCCN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl.Cl.Cl
• IUPAC Name: 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethyl acetate;dihydrochloride
• InChIKey: DRLLEHPFGRESBT-UHFFFAOYSA-N
• INCHI: 1S/C23H28ClN3O2S.2ClH/c1-18(28)29-16-15-26-13-11-25(12-14-26)9-4-10-27-20-5-2-3-6-22(20)30-23-8-7-19(24)17-21(23)27;;/h2-3,5-8,17H,4,9-16H2,1H3;2*1H
• Molecular Weight: 518.900

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiazines
• Subclass: Phenothiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenothiazines
• Alternative Parents: Alkyldiarylamines Diarylthioethers N-alkylpiperazines 1,4-thiazines Benzenoids Aryl chlorides Carboxylic acid esters Amino acids and derivatives Trialkylamines Monocarboxylic acids and derivatives Azacyclic compounds Organic oxides Hydrochlorides Hydrocarbon derivatives Organopnictogen compounds Carbonyl compounds Organochlorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenothiazine - Alkyldiarylamine - Diarylthioether - Aryl thioether - Tertiary aliphatic/aromatic amine - N-alkylpiperazine - Para-thiazine - Aryl chloride - Aryl halide - 1,4-diazinane - Piperazine - Benzenoid - Tertiary aliphatic amine - Tertiary amine - Amino acid or derivatives - Carboxylic acid ester - Thioether - Azacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxygen compound - Organochloride - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Carbonyl group - Organopnictogen compound - Amine - Organic oxide - Hydrocarbon derivative - Hydrochloride - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 518.900 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 517.112 Da
• Monoisotopic Mass: 517.112 Da
• Topological Polar Surface Area: 61.300 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 561.000
• 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: 3

XLogP3