Desketoraloxifene - ≥98% , CAS No.216570-81-9

CAS: 216570-81-9 Cat. No.: D1287368 PubChem CID: 10072214

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Action Type

ACTIVATOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1CCN(CC1)CCOC2=CC=C(C=C2)C3=C(SC4=C3C=CC(=C4)O)C5=CC=C(C=C5)O
• IUPAC Name: 2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol
• InChIKey: ULDLKHSSWQBEPC-UHFFFAOYSA-N
• INCHI: 1S/C27H27NO3S/c29-21-8-4-20(5-9-21)27-26(24-13-10-22(30)18-25(24)32-27)19-6-11-23(12-7-19)31-17-16-28-14-2-1-3-15-28/h4-13,18,29-30H,1-3,14-17H2
• Isomeric SMILES: C1CCN(CC1)CCOC2=CC=C(C=C2)C3=C(SC4=C3C=CC(=C4)O)C5=CC=C(C=C5)O
• PubChem CID: 10072214

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiophenes
• Subclass: 1-benzothiophenes
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-benzothiophenes
• Alternative Parents: Phenoxy compounds Phenol ethers Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Piperidines Thiophenes Heteroaromatic compounds Trialkylamines Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-benzothiophene - Phenoxy compound - Phenol ether - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Benzenoid - Piperidine - Heteroaromatic compound - Thiophene - Tertiary aliphatic amine - Tertiary amine - Ether - Azacycle - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Amine - 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

Chemical and Physical Properties

• Molecular Weight: 445.600 g/mol
• XLogP3: 6.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 445.171 Da
• Monoisotopic Mass: 445.171 Da
• Topological Polar Surface Area: 81.200 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 569.000
• 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