9,10-Dioxo Ketotifen - ≥95% , CAS No.43076-16-0

CAS: 43076-16-0 Cat. No.: D345710 Molecular Weight: 323.41

GRADE & PURITY ≥95%

Synonyms

DTXSID80314399 | FT-0667634 | 4-(1-Methylpiperidin-4-ylidene)-4H-benzo[4,5]cyclohepta[1,2-b]thiophene-9,10-dione | 4-(1-Methylpiperidin-4-ylidene)-4H-benzo[4,5]cyclohepta[1,2-b]thiophen-9,10-dione | 4-(1-Methyl-4-piperidinylidene)-4H-benzo[4,5]cyclohepta[

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

DTXSID80314399 | FT-0667634 | 4-(1-Methylpiperidin-4-ylidene)-4H-benzo[4, 5]cyclohepta[1, 2-b]thiophene-9, 10-dione | 4-(1-Methylpiperidin-4-ylidene)-4H-benzo[4, 5]cyclohepta[1, 2-b]thiophen-9, 10-dione | 4-(1-Methyl-4-piperidinylidene)-4H-benzo[4, 5]cyclohepta[

Specifications & Purity

≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504758473
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504758473
• Canonical Smiles: CN1CCC(=C2C3=C(C(=O)C(=O)C4=CC=CC=C42)SC=C3)CC1
• IUPAC Name: 2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene-8,9-dione
• InChIKey: SEWPKRUDHMXTMH-UHFFFAOYSA-N
• INCHI: 1S/C19H17NO2S/c1-20-9-6-12(7-10-20)16-13-4-2-3-5-14(13)17(21)18(22)19-15(16)8-11-23-19/h2-5,8,11H,6-7,9-10H2,1H3
• Isomeric SMILES: CN1CCC(=C2C3=C(C(=O)C(=O)C4=CC=CC=C42)SC=C3)CC1
• Molecular Weight: 323.41
• Reaxy-Rn: 1015705
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1015705&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Cycloheptathiophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Cycloheptathiophenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Cycloheptathiophenes
• Alternative Parents: Aryl ketones Piperidines Benzenoids Thiophenes Heteroaromatic compounds Trialkylamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Cycloheptathiophene - Aryl ketone - Piperidine - Benzenoid - Thiophene - Heteroaromatic compound - Ketone - Tertiary amine - Tertiary aliphatic amine - Azacycle - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Amine - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as cycloheptathiophenes. These are polycyclic compounds containing a thiophene ring fused to a 7 member carbocyclic moiety. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom.
• 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: 323.400 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 323.098 Da
• Monoisotopic Mass: 323.098 Da
• Topological Polar Surface Area: 65.600 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 546.000
• 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