2-bromo-4H,5H,6H,7H-thieno[3,2-c]pyridin-4-one - ≥97% , CAS No.1078150-17-0

CAS: 1078150-17-0 Cat. No.: B171915 Molecular Weight: 232.1 EC Number: 874-895-9

GRADE & PURITY ≥97%

Synonyms

MFCD11656583 | SB21858 | A895392 | LFAFLPSPMUUPIX-UHFFFAOYSA-N | DS-6088 | 2-bromo-6,7-dihydro-5H-thieno[3,2-c]pyridin-4-one | EN300-6775215 | SCHEMBL798024 | 2-BROMO-6,7-DIHYDROTHIENO[3,2-C]PYRIDIN-4(5H)-ONE | SY097796 | 2-bromo-4H,5H,6H,7H-thieno[3,2-c]

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

MFCD11656583 | SB21858 | A895392 | LFAFLPSPMUUPIX-UHFFFAOYSA-N | DS-6088 | 2-bromo-6, 7-dihydro-5H-thieno[3, 2-c]pyridin-4-one | EN300-6775215 | SCHEMBL798024 | 2-BROMO-6, 7-DIHYDROTHIENO[3, 2-C]PYRIDIN-4(5H)-ONE | SY097796 | 2-bromo-4H, 5H, 6H, 7H-thieno[3, 2-c]

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504771527
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771527
• Canonical Smiles: C1CNC(=O)C2=C1SC(=C2)Br
• IUPAC Name: 2-bromo-6,7-dihydro-5H-thieno[3,2-c]pyridin-4-one
• InChIKey: LFAFLPSPMUUPIX-UHFFFAOYSA-N
• INCHI: 1S/C7H6BrNOS/c8-6-3-4-5(11-6)1-2-9-7(4)10/h3H,1-2H2,(H,9,10)
• Isomeric SMILES: C1CNC(=O)C2=C1SC(=C2)Br
• Molecular Weight: 232.1
• Reaxy-Rn: 22385854
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=22385854&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thienopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thienopyridines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thienopyridines
• Alternative Parents: 2,3,5-trisubstituted thiophenes Pyridines and derivatives Aryl bromides Heteroaromatic compounds Secondary carboxylic acid amides Lactams Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thienopyridine - 2,3,5-trisubstituted thiophene - Aryl bromide - Aryl halide - Pyridine - Heteroaromatic compound - Thiophene - Carboxamide group - Lactam - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organic oxide - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as thienopyridines. These are heterocyclic compounds containing a thiophene ring fused to a pyridine ring. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.
• 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

• Sensitivity: light sensitive
• Molecular Weight: 232.100 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 230.935 Da
• Monoisotopic Mass: 230.935 Da
• Topological Polar Surface Area: 57.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 187.000
• 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