Fenoverine - Moligand™,≥99% , CAS No.37561-27-6

CAS: 37561-27-6 Cat. No.: F1368123 Molecular Weight: 459.56 PubChem CID: 72098

GRADE & PURITY Moligand™, ≥99%

Synonyms

2-(4-(benzo[d][1,3]dioxol-5-ylmethyl)piperazin-1-yl)-1-(10h-phenothiazin-10-yl)ethan-1-one | Spasmopriv

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

2-(4-(benzo[d][1, 3]dioxol-5-ylmethyl)piperazin-1-yl)-1-(10h-phenothiazin-10-yl)ethan-1-one | Spasmopriv

Specifications & Purity

Moligand™, ≥99%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Grade

Moligand™

Purity

≥99%

Names and Identifiers

• Canonical Smiles: C1CN(CCN1CC2=CC3=C(C=C2)OCO3)CC(=O)N4C5=CC=CC=C5SC6=CC=CC=C64
• IUPAC Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-phenothiazin-10-ylethanone
• InChIKey: UBAJTZKNDCEGKL-UHFFFAOYSA-N
• INCHI: 1S/C26H25N3O3S/c30-26(29-20-5-1-3-7-24(20)33-25-8-4-2-6-21(25)29)17-28-13-11-27(12-14-28)16-19-9-10-22-23(15-19)32-18-31-22/h1-10,15H,11-14,16-18H2
• Isomeric SMILES: C1CN(CCN1CC2=CC3=C(C=C2)OCO3)CC(=O)N4C5=CC=CC=C5SC6=CC=CC=C64
• PubChem CID: 72098
• Molecular Weight: 459.56

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: Diarylthioethers Alpha amino acids and derivatives N-piperazineacetamides Benzodioxoles Aralkylamines N-alkylpiperazines 1,4-thiazines Benzenoids Tertiary carboxylic acid amides Trialkylamines Oxacyclic compounds Acetals Azacyclic compounds Organic oxides Organopnictogen compounds Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenothiazine - Diarylthioether - Alpha-amino acid or derivatives - N-piperazineacetamide - Benzodioxole - Aryl thioether - Aralkylamine - N-alkylpiperazine - Para-thiazine - 1,4-diazinane - Piperazine - Benzenoid - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Tertiary amine - Tertiary aliphatic amine - Oxacycle - Carboxylic acid derivative - Acetal - Azacycle - Thioether - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - Amine - 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

• Sensitivity: Moisture sensitive
• Molecular Weight: 459.600 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 459.162 Da
• Monoisotopic Mass: 459.162 Da
• Topological Polar Surface Area: 70.600 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 666.000
• 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