4H,5H,7H-thieno[2,3-c]pyran-3-carboxylic acid - ≥97% , CAS No.1169491-14-8

CAS: 1169491-14-8 Cat. No.: H172279 Molecular Weight: 184.21 EC Number: 894-809-3

GRADE & PURITY ≥97%

Synonyms

5H-THIENO[2,3-C]PYRAN-3-CARBOXYLIC ACID, 4,7-DIHYDRO- | FT-0686493 | A852965 | 4H,5H,7H-THIENO[2,3-C]PYRAN-3-CARBOXYLIC ACID | EN300-264946 | DTXSID30620356 | AKOS016011041 | 5,7-Dihydro-4H-thieno[2,3-c]pyran-3-carboxylicacid | F8885-7730 | 1169491-14-8 |

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

5H-THIENO[2, 3-C]PYRAN-3-CARBOXYLIC ACID, 4, 7-DIHYDRO- | FT-0686493 | A852965 | 4H, 5H, 7H-THIENO[2, 3-C]PYRAN-3-CARBOXYLIC ACID | EN300-264946 | DTXSID30620356 | AKOS016011041 | 5, 7-Dihydro-4H-thieno[2, 3-c]pyran-3-carboxylicacid | F8885-7730 | 1169491-14-8 |

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1COCC2=C1C(=CS2)C(=O)O
• IUPAC Name: 5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid
• InChIKey: OPMGBYIAUZTFHQ-UHFFFAOYSA-N
• INCHI: 1S/C8H8O3S/c9-8(10)6-4-12-7-3-11-2-1-5(6)7/h4H,1-3H2,(H,9,10)
• Isomeric SMILES: C1COCC2=C1C(=CS2)C(=O)O
• Molecular Weight: 184.21
• Reaxy-Rn: 19391973
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19391973&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thienopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thienopyrans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thienopyrans
• Alternative Parents: Thiophene carboxylic acids Pyrans Heteroaromatic compounds Oxacyclic compounds Dialkyl ethers Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thienopyran - Thiophene carboxylic acid - Thiophene carboxylic acid or derivatives - Pyran - Heteroaromatic compound - Thiophene - Ether - Dialkyl ether - Carboxylic acid - Carboxylic acid derivative - Oxacycle - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as thienopyrans. These are heterocyclic compounds containing a thiophene ring fused to a pyran ring. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds.
• 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: 184.210 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 184.019 Da
• Monoisotopic Mass: 184.019 Da
• Topological Polar Surface Area: 74.800 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 195.000
• 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