Edonerpic - ≥98% , CAS No.519187-23-6

CAS: 519187-23-6 Cat. No.: E1367440 Formule: C₁₆H₂₁NO₂S Poids moléculaire: 291.4

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥98%

Noms et identifiants

• Sourires canoniques: C1C(CN1CCCOCCC2=CC3=C(C=C2)SC=C3)O
• IUPAC Name: 1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]azetidin-3-ol
• InChIKey: HQNACSFBDBYLJP-UHFFFAOYSA-N
• INCHI: 1S/C16H21NO2S/c18-15-11-17(12-15)6-1-7-19-8-4-13-2-3-16-14(10-13)5-9-20-16/h2-3,5,9-10,15,18H,1,4,6-8,11-12H2
• Poids moléculaire: 291.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Benzothiophenes
      • Subclass 1-benzothiophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Benzothiophenes
• Subclass: 1-benzothiophenes
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-benzothiophenes
• Alternative Parents: Benzenoids Thiophenes Heteroaromatic compounds Trialkylamines Secondary alcohols Azetidines 1,2-aminoalcohols Dialkyl ethers Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-benzothiophene - Benzenoid - Thiophene - Heteroaromatic compound - 1,2-aminoalcohol - Azetidine - Secondary alcohol - Tertiary amine - Tertiary aliphatic amine - Ether - Dialkyl ether - Azacycle - Amine - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Alcohol - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 1-benzothiophenes. These are aromatic heterocyclic compound containing the Benzo[b]thiophene ring system.
• 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: 291.400 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 291.129 Da
• Monoisotopic Mass: 291.129 Da
• Topological Polar Surface Area: 60.900 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 296.000
• 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