Edonerpic - ≥98% , CAS No.519187-23-6

CAS: 519187-23-6 Cat. No.: E1367440 分子式: C₁₆H₂₁NO₂S 分子量: 291.4

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

仕様と純度

≥98%

保管条件

Room temperature

入荷

Normal

純度

≥98%

名前と識別子

• カノニカル・スマイル: 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
• 分子量: 291.4

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 分子量: 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