Trifluoperazine N-Glucuronide , CAS No.165602-90-4

CAS: 165602-90-4 Cat. No.: T1259940 Molecular Weight: 583.6

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: C[N+]1(CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O
• IUPAC Name: (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[1-methyl-4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-ium-1-yl]oxane-2-carboxylate
• InChIKey: AFYPHWNGUDUHIW-ARXROMJUSA-N
• INCHI: 1S/C27H32F3N3O6S/c1-33(25-23(36)21(34)22(35)24(39-25)26(37)38)13-11-31(12-14-33)9-4-10-32-17-5-2-3-6-19(17)40-20-8-7-16(15-18(20)32)27(28,29)30/h2-3,5-8,15,21-25,34-36H,4,9-14H2,1H3/t21-,22-,23+,24-,25+/m0/s1
• Molecular Weight: 583.6

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: N-glucuronides Alkyldiarylamines Diarylthioethers Glycosylamines Beta hydroxy acids and derivatives N-methylpiperazines Pyrans Benzenoids Oxanes 1,4-thiazines Tetraalkylammonium salts Carboxylic acid salts Secondary alcohols Hemiaminals Amino acids Trialkylamines Azacyclic compounds Carboxylic acids Polyols Monocarboxylic acids and derivatives Oxacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organic salts Organic zwitterions Organofluorides Alkyl fluorides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-glucuronide - 1-n-glucuronide - Phenothiazine - Glucuronic acid or derivatives - Alkyldiarylamine - Glycosyl compound - N-glycosyl compound - Diarylthioether - Aryl thioether - Tertiary aliphatic/aromatic amine - Beta-hydroxy acid - N-methylpiperazine - N-alkylpiperazine - 1,4-diazinane - Para-thiazine - Hydroxy acid - Oxane - Piperazine - Pyran - Benzenoid - Quaternary ammonium salt - Tetraalkylammonium salt - Secondary alcohol - Amino acid or derivatives - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid salt - Amino acid - Hemiaminal - Oxacycle - Polyol - Azacycle - Thioether - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic zwitterion - Alkyl fluoride - Organic nitrogen compound - Hydrocarbon derivative - Alcohol - Organopnictogen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Carbonyl group - Organic oxide - Organooxygen compound - Alkyl halide - Organic oxygen compound - Amine - Organic salt - 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: 583.600 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 5
• Exact Mass: 583.196 Da
• Monoisotopic Mass: 583.196 Da
• Topological Polar Surface Area: 142.000 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 889.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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