Edivoxetine Hydrochloride - ≥99% , CAS No.1194374-05-4

CAS: 1194374-05-4 Cat. No.: E988716 Molecular Weight: 375.86 EC Number: 692-838-4 PubChem CID: 56841862

GRADE & PURITY ≥99%

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥99%

Storage

Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

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

Action Type

INHIBITOR

Purity

≥99%

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C=C1)F)CC(C2CCOCC2)(C3CNCCO3)O.Cl
• IUPAC Name: (1R)-2-(5-fluoro-2-methoxyphenyl)-1-[(2S)-morpholin-2-yl]-1-(oxan-4-yl)ethanol;hydrochloride
• InChIKey: WJDKGRLMNSHPON-CJRXIRLBSA-N
• INCHI: 1S/C18H26FNO4.ClH/c1-22-16-3-2-15(19)10-13(16)11-18(21,14-4-7-23-8-5-14)17-12-20-6-9-24-17;/h2-3,10,14,17,20-21H,4-9,11-12H2,1H3;1H/t17-,18+;/m0./s1
• Isomeric SMILES: COC1=C(C=C(C=C1)F)C[C@]([C@@H]2CNCCO2)(C3CCOCC3)O.Cl
• PubChem CID: 56841862
• Molecular Weight: 375.86

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers
      • Subclass Anisoles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Anisoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Anisoles
• Alternative Parents: Phenoxy compounds Methoxybenzenes Alkyl aryl ethers Aralkylamines Fluorobenzenes Oxanes Morpholines Aryl fluorides Tertiary alcohols 1,3-aminoalcohols Oxacyclic compounds Dialkylamines Dialkyl ethers Azacyclic compounds Hydrocarbon derivatives Hydrochlorides Organofluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenoxy compound - Anisole - Methoxybenzene - Alkyl aryl ether - Fluorobenzene - Halobenzene - Aralkylamine - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Morpholine - Oxane - Oxazinane - Tertiary alcohol - 1,3-aminoalcohol - Azacycle - Organoheterocyclic compound - Secondary amine - Dialkyl ether - Oxacycle - Secondary aliphatic amine - Ether - Hydrochloride - Hydrocarbon derivative - Amine - Organic nitrogen compound - Alcohol - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
• 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: 375.900 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 375.161 Da
• Monoisotopic Mass: 375.161 Da
• Topological Polar Surface Area: 60.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 393.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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

XLogP3