Setastine hydrochloride - ≥95% , CAS No.59767-13-4

CAS: 59767-13-4 Cat. No.: S1054647 Molecular Weight: 394.4 PubChem CID: 44183616

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C1=CC=CC=C1)(C2=CC=C(C=C2)Cl)OCCN3CCCCCC3.Cl
• IUPAC Name: 1-[2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl]azepane;hydrochloride
• InChIKey: YFCVXQAEHQJKQG-UHFFFAOYSA-N
• INCHI: 1S/C22H28ClNO.ClH/c1-22(19-9-5-4-6-10-19,20-11-13-21(23)14-12-20)25-18-17-24-15-7-2-3-8-16-24;/h4-6,9-14H,2-3,7-8,15-18H2,1H3;1H
• Isomeric SMILES: CC(C1=CC=CC=C1)(C2=CC=C(C=C2)Cl)OCCN3CCCCCC3.Cl
• PubChem CID: 44183616
• Molecular Weight: 394.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Diphenylmethanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Benzylethers Chlorobenzenes Azepanes Aryl chlorides Trialkylamines Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organochlorides Organic chloride salts Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diphenylmethane - Benzylether - Azepane - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Tertiary amine - Tertiary aliphatic amine - Azacycle - Dialkyl ether - Ether - Organoheterocyclic compound - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Organic chloride salt - Amine - Hydrocarbon derivative - Organopnictogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Organic salt - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• 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: 394.400 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 393.163 Da
• Monoisotopic Mass: 393.163 Da
• Topological Polar Surface Area: 12.500 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 368.000
• 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: 2

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