thieno[3,2-b]pyridine-6-carboxylic acid - ≥97% , CAS No.117390-39-3

CAS: 117390-39-3 Cat. No.: T635464 Molecular Weight: 179.19 EC Number: 818-263-2 PubChem CID: 14025922

GRADE & PURITY ≥97%

Synonyms

AKOS015868300 | TS-02496 | MFCD17015973 | FT-0725206 | Thieno[3,2-b]pyridine-6-carboxylic acid | A856324 | DTXSID60554539 | SCHEMBL843647 | SY191370 | THIENO[3,2-B]PYRIDINE-6-CARBOXYLICACID | PB25614 | QC-8883; thieno<3,2-b>pyridine 6-carboxylic acid; | E

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AKOS015868300 | TS-02496 | MFCD17015973 | FT-0725206 | Thieno[3, 2-b]pyridine-6-carboxylic acid | A856324 | DTXSID60554539 | SCHEMBL843647 | SY191370 | THIENO[3, 2-B]PYRIDINE-6-CARBOXYLICACID | PB25614 | QC-8883; thieno<3, 2-b>pyridine 6-carboxylic acid; | E

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CSC2=C1N=CC(=C2)C(=O)O
• IUPAC Name: thieno[3,2-b]pyridine-6-carboxylic acid
• InChIKey: WEYMRIJRWNCSFV-UHFFFAOYSA-N
• INCHI: 1S/C8H5NO2S/c10-8(11)5-3-7-6(9-4-5)1-2-12-7/h1-4H,(H,10,11)
• Isomeric SMILES: C1=CSC2=C1N=CC(=C2)C(=O)O
• Alternate CAS: 117390-39-3
• PubChem CID: 14025922
• Molecular Weight: 179.19

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: Pyridinecarboxylic acids Thiophenes Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Thienopyridine - Pyridine - Heteroaromatic compound - Thiophene - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - 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

• Molecular Weight: 179.200 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 179.004 Da
• Monoisotopic Mass: 179.004 Da
• Topological Polar Surface Area: 78.400 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 197.000
• 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