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

CAS: 1194374-05-4 Cat. No.: E988716 Formule: C₁₈H₂₇ClFNO₄ Poids moléculaire: 375.86 Numéro CE: 692-838-4 PubChem CID: 56841862

GRADE & PURITY ≥99%

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Specifications

Spécifications et pureté

≥99%

Conditions de stockage de stockage

Store at -20°C,Desiccated

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Type d'action

INHIBITOR

Pureté

≥99%

Noms et identifiants

Sourires canoniques

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

Isomères SMILES

COC1=C(C=C(C=C1)F)C[C@]([C@@H]2CNCCO2)(C3CCOCC3)O.Cl

PubChem CID

56841862

Poids moléculaire

375.86

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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

Propriétés chimiques et physiques

• Poids moléculaire: 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