Dimethoxanate Hydrochloride - ≥95% , CAS No.518-63-8

CAS: 518-63-8 Cat. No.: D1010812 EC Number: 208-255-1 PubChem CID: 10609

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CN(C)CCOCCOC(=O)N1C2=CC=CC=C2SC3=CC=CC=C31.Cl
• IUPAC Name: 2-[2-(dimethylamino)ethoxy]ethyl phenothiazine-10-carboxylate;hydrochloride
• InChIKey: ZJRHNNNACBPWEB-UHFFFAOYSA-N
• INCHI: 1S/C19H22N2O3S.ClH/c1-20(2)11-12-23-13-14-24-19(22)21-15-7-3-5-9-17(15)25-18-10-6-4-8-16(18)21;/h3-10H,11-14H2,1-2H3;1H
• Isomeric SMILES: CN(C)CCOCCOC(=O)N1C2=CC=CC=C2SC3=CC=CC=C31.Cl
• Alternate CAS: 518-63-8
• PubChem CID: 10609
• NSC Number: 169183

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 Benzenoids 1,4-thiazines Carbamate esters Trialkylamines Organic carbonic acids and derivatives Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenothiazine - Diarylthioether - Aryl thioether - Para-thiazine - Benzenoid - Carbamic acid ester - Carbonic acid derivative - Tertiary amine - Tertiary aliphatic amine - Thioether - Ether - Dialkyl ether - Azacycle - Organic oxide - Organopnictogen compound - Amine - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - 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: 394.900 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 394.112 Da
• Monoisotopic Mass: 394.112 Da
• Topological Polar Surface Area: 67.300 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 413.000
• 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: 2

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